2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane

C23H37N3 — CID 142032907

IUPAC2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane
SMILESCC.NC1=C(NCCCC2CCN(Cc3ccccc3)CC2)C=CCC1
InChIInChI=1S/C21H31N3.C2H6/c22-20-10-4-5-11-21(20)23-14-6-9-18-12-15-24(16-13-18)17-19-7-2-1-3-8-19;1-2/h1-3,5,7-8,11,18,23H,4,6,9-10,12-17,22H2;1-2H3
InChIKeyPQUKVKAXQBLFPB-UHFFFAOYSA-N
MW355.57 g/mol
LogP4.81
Rot. Bonds7

About 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane

2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane (PubChem CID 142032907) has the molecular formula C23H37N3 and a molecular weight of 355.57 g/mol. Its IUPAC name is 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane.

Molecular Properties

Compound Name2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane
PubChem CID142032907
Molecular FormulaC23H37N3
Molecular Weight355.57 g/mol
Exact Mass355.30
IUPAC Name2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane
SMILESCC.NC1=C(NCCCC2CCN(Cc3ccccc3)CC2)C=CCC1
InChIInChI=1S/C21H31N3.C2H6/c22-20-10-4-5-11-21(20)23-14-6-9-18-12-15-24(16-13-18)17-19-7-2-1-3-8-19;1-2/h1-3,5,7-8,11,18,23H,4,6,9-10,12-17,22H2;1-2H3
InChIKeyPQUKVKAXQBLFPB-UHFFFAOYSA-N
XLogP4.81
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine
CID 142032908
4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
CID 142036971
1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one
CID 58188845
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
5-(1-benzylpiperidin-4-yl)pentanethioamide
CID 139624929
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
4-(1-benzylpiperidin-4-yl)-N'-hydroxybutanimidamide
CID 86750726
1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone
CID 70203425
1-benzyl-N-butylpiperidin-4-amine
CID 11253643
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane?
The IUPAC name of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane (CID 142032907) is 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane.
What is the SMILES notation for 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane?
The canonical SMILES for 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane is CC.NC1=C(NCCCC2CCN(Cc3ccccc3)CC2)C=CCC1.
What is the InChIKey of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane?
The InChIKey is PQUKVKAXQBLFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3.C2H6/c22-20-10-4-5-11-21(20)23-14-6-9-18-12-15-24(16-13-18)17-19-7-2-1-3-8-19;1-2/h1-3,5,7-8,11,18,23H,4,6,9-10,12-17,22H2;1-2H3.
What are the key properties of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane?
2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane has a molecular weight of 355.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane is sourced from PubChem (CID 142032907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).