1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate

C83H106N12O6S — CID 172985569

IUPAC1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate
SMILESC#CCCN1CCN(Cc2ccccc2)CC1.C#CCCO.C#CCCOS(=O)(=O)c1ccc(C)cc1.O/N=C/c1cccc(C#CCCN2CCN(Cc3ccccc3)CC2)n1.O/N=C/c1cccc(CCCCN2CCN(Cc3ccccc3)CC2)n1.c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C21H28N4O.C21H24N4O.C15H20N2.C11H16N2.C11H12O3S.C4H6O/c2*26-22-17-21-11-6-10-20(23-21)9-4-5-12-24-13-15-25(16-14-24)18-19-7-2-1-3-8-19;1-2-3-9-16-10-12-17(13-11-16)14-15-7-5-4-6-8-15;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11;1-2-3-4-5/h1-3,6-8,10-11,17,26H,4-5,9,12-16,18H2;1-3,6-8,10-11,17,26H,5,12-16,18H2;1,4-8H,3,9-14H2;1-5,12H,6-10H2;1,5-8H,4,9H2,2H3;1,5H,3-4H2/b2*22-17+;;;;
InChIKeyFTSLAZSYPZZNGI-RRRDVWFASA-N
MW1399.91 g/mol
LogP10.12
Rot. Bonds24

About 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate

1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate (PubChem CID 172985569) has the molecular formula C83H106N12O6S and a molecular weight of 1399.91 g/mol. Its IUPAC name is 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate
PubChem CID172985569
Molecular FormulaC83H106N12O6S
Molecular Weight1399.91 g/mol
Exact Mass1398.81
IUPAC Name1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate
SMILESC#CCCN1CCN(Cc2ccccc2)CC1.C#CCCO.C#CCCOS(=O)(=O)c1ccc(C)cc1.O/N=C/c1cccc(C#CCCN2CCN(Cc3ccccc3)CC2)n1.O/N=C/c1cccc(CCCCN2CCN(Cc3ccccc3)CC2)n1.c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C21H28N4O.C21H24N4O.C15H20N2.C11H16N2.C11H12O3S.C4H6O/c2*26-22-17-21-11-6-10-20(23-21)9-4-5-12-24-13-15-25(16-14-24)18-19-7-2-1-3-8-19;1-2-3-9-16-10-12-17(13-11-16)14-15-7-5-4-6-8-15;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11;1-2-3-4-5/h1-3,6-8,10-11,17,26H,4-5,9,12-16,18H2;1-3,6-8,10-11,17,26H,5,12-16,18H2;1,4-8H,3,9-14H2;1-5,12H,6-10H2;1,5-8H,4,9H2,2H3;1,5H,3-4H2/b2*22-17+;;;;
InChIKeyFTSLAZSYPZZNGI-RRRDVWFASA-N
XLogP10.12
TPSA189.27 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.91
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine
CID 154680189
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
tert-butyl formate;2-piperazin-1-ylethyl 4-methylbenzenesulfonate
CID 157272887
2-[(E)-hydroxyiminomethyl]-6-(4-piperazin-1-ylbutyl)pyridin-3-ol
CID 162753305
6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde
CID 162785853
2-[2-(2-oxoethoxy)ethoxy]ethyl 4-methylbenzenesulfonate;N-[1-phenyl-5-(piperazin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 162187600
bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
CID 20840318
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
CID 102015940
(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 90419545
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate (CID 172985569) is 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate is C#CCCN1CCN(Cc2ccccc2)CC1.C#CCCO.C#CCCOS(=O)(=O)c1ccc(C)cc1.O/N=C/c1cccc(C#CCCN2CCN(Cc3ccccc3)CC2)n1.O/N=C/c1cccc(CCCCN2CCN(Cc3ccccc3)CC2)n1.c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate?
The InChIKey is FTSLAZSYPZZNGI-RRRDVWFASA-N. The full InChI is InChI=1S/C21H28N4O.C21H24N4O.C15H20N2.C11H16N2.C11H12O3S.C4H6O/c2*26-22-17-21-11-6-10-20(23-21)9-4-5-12-24-13-15-25(16-14-24)18-19-7-2-1-3-8-19;1-2-3-9-16-10-12-17(13-11-16)14-15-7-5-4-6-8-15;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11;1-2-3-4-5/h1-3,6-8,10-11,17,26H,4-5,9,12-16,18H2;1-3,6-8,10-11,17,26H,5,12-16,18H2;1,4-8H,3,9-14H2;1-5,12H,6-10H2;1,5-8H,4,9H2,2H3;1,5H,3-4H2/b2*22-17+;;;;.
What are the key properties of 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate?
1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate has a molecular weight of 1399.91 g/mol, XLogP of 10.12, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-but-3-ynylpiperazine;1-benzylpiperazine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)butyl]-2-pyridinyl]methylidene]hydroxylamine;(NE)-N-[[6-[4-(4-benzylpiperazin-1-yl)but-1-ynyl]-2-pyridinyl]methylidene]hydroxylamine;but-3-yn-1-ol;but-3-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 172985569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).