tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline

C30H47N7O2 — CID 68628697

IUPACtert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)ccn2)CC1.Cc1ccc(N)cc1CN1CCN(C2CC2)CC1
InChIInChI=1S/C15H24N4O2.C15H23N3/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-10-12(16)4-5-17-13;1-12-2-3-14(16)10-13(12)11-17-6-8-18(9-7-17)15-4-5-15/h4-5,10H,6-9,11H2,1-3H3,(H2,16,17);2-3,10,15H,4-9,11,16H2,1H3
InChIKeySMOILVMLOGGHDY-UHFFFAOYSA-N
MW537.75 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline

tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline (PubChem CID 68628697) has the molecular formula C30H47N7O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Nametert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline
PubChem CID68628697
Molecular FormulaC30H47N7O2
Molecular Weight537.75 g/mol
Exact Mass537.38
IUPAC Nametert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)ccn2)CC1.Cc1ccc(N)cc1CN1CCN(C2CC2)CC1
InChIInChI=1S/C15H24N4O2.C15H23N3/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-10-12(16)4-5-17-13;1-12-2-3-14(16)10-13(12)11-17-6-8-18(9-7-17)15-4-5-15/h4-5,10H,6-9,11H2,1-3H3,(H2,16,17);2-3,10,15H,4-9,11,16H2,1H3
InChIKeySMOILVMLOGGHDY-UHFFFAOYSA-N
XLogP3.57
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 107877724
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
1-[4-[(4-amino-2-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 79251536
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
CID 177052719
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline?
The IUPAC name of tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline (CID 68628697) is tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline.
What is the SMILES notation for tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline?
The canonical SMILES for tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline is CC(C)(C)OC(=O)N1CCN(Cc2cc(N)ccn2)CC1.Cc1ccc(N)cc1CN1CCN(C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline?
The InChIKey is SMOILVMLOGGHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C15H23N3/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-10-12(16)4-5-17-13;1-12-2-3-14(16)10-13(12)11-17-6-8-18(9-7-17)15-4-5-15/h4-5,10H,6-9,11H2,1-3H3,(H2,16,17);2-3,10,15H,4-9,11,16H2,1H3.
What are the key properties of tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline?
tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline has a molecular weight of 537.75 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline is sourced from PubChem (CID 68628697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).