4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile

C17H29N5 — CID 143378403

IUPAC4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile
SMILESCCC1NCC(C)=C(N2CCN(CCCC#N)CC2)C=C1N
InChIInChI=1S/C17H29N5/c1-3-16-15(19)12-17(14(2)13-20-16)22-10-8-21(9-11-22)7-5-4-6-18/h12,16,20H,3-5,7-11,13,19H2,1-2H3
InChIKeyNPVKEVFZGKHMCZ-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.41
Rot. Bonds5

About 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile

4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile (PubChem CID 143378403) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile
PubChem CID143378403
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile
SMILESCCC1NCC(C)=C(N2CCN(CCCC#N)CC2)C=C1N
InChIInChI=1S/C17H29N5/c1-3-16-15(19)12-17(14(2)13-20-16)22-10-8-21(9-11-22)7-5-4-6-18/h12,16,20H,3-5,7-11,13,19H2,1-2H3
InChIKeyNPVKEVFZGKHMCZ-UHFFFAOYSA-N
XLogP1.41
TPSA68.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-Dimethyl-1-(2-piperazin-1-ylethyl)pyridin-4-ylidene]propanedinitrile
CID 3655440
6-(Dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile
CID 163768903
5-Amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
CID 89014244
(4S)-5-amino-4-(propylamino)cyclohexa-1,5-diene-1-carbonitrile
CID 89335511
2-Ethylidene-3-piperazin-1-ylpent-3-enenitrile
CID 123164348
3,5-Dimethyl-1-(6-methylcyclohepta-1,6-dien-1-yl)piperazine
CID 123262129
1-(4-Ethylhexa-2,4-dien-3-yl)piperazine
CID 123642101
3-Methyl-1-(6-methylocta-3,5-dien-4-yl)piperazine
CID 124024835
(2Z,4E)-N-methyl-5-(piperazin-1-ylmethyl)hepta-2,4-dien-2-amine
CID 134406350
5-[[2-[4-[(3Z)-hexa-3,5-dienyl]piperazin-1-yl]-2-methylbutyl]amino]cyclohexa-1,5-diene-1-carbonitrile
CID 139471201
(2Z,4Z,6Z)-N-methyl-4-(1-piperazin-1-ylethyl)nona-2,4,6-trien-5-amine
CID 141802706
2-Methyl-1-(6-methylcyclohepta-1,4,6-trien-1-yl)piperazine
CID 142105661

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile (CID 143378403) is 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile is CCC1NCC(C)=C(N2CCN(CCCC#N)CC2)C=C1N.
What is the InChIKey of 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile?
The InChIKey is NPVKEVFZGKHMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-3-16-15(19)12-17(14(2)13-20-16)22-10-8-21(9-11-22)7-5-4-6-18/h12,16,20H,3-5,7-11,13,19H2,1-2H3.
What are the key properties of 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile?
4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile has a molecular weight of 303.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 143378403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).