4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine

C17H25N3 — CID 123307248

IUPAC4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine
SMILES[H]/N=C1\C=CCN=C2C1=C(C)C=CN2CCCCC(C)C
InChIInChI=1S/C17H25N3/c1-13(2)7-4-5-11-20-12-9-14(3)16-15(18)8-6-10-19-17(16)20/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3/b18-15+
InChIKeyQETCGNUDCMVQMW-OBGWFSINSA-N
MW271.41 g/mol
LogP3.95
Rot. Bonds5

About 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine

4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine (PubChem CID 123307248) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine.

Molecular Properties

Compound Name4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine
PubChem CID123307248
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine
SMILES[H]/N=C1\C=CCN=C2C1=C(C)C=CN2CCCCC(C)C
InChIInChI=1S/C17H25N3/c1-13(2)7-4-5-11-20-12-9-14(3)16-15(18)8-6-10-19-17(16)20/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3/b18-15+
InChIKeyQETCGNUDCMVQMW-OBGWFSINSA-N
XLogP3.95
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[N-(4-fluoro-5-methyl-2-methylidenehept-3-enyl)-C-methylcarbonimidoyl]-6-methyl-3-methylidene-N-prop-1-enyl-1,4-dihydropyridin-2-imine
CID 137031858
N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine
CID 123841838
(E,2E)-N-ethenyl-2-ethylidene-1-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-ylhex-3-en-1-imine
CID 126516250
(7Z,9Z)-1-(3-butan-2-yl-2-methylidene-1-pyridinyl)-N,2-dimethyldodeca-7,9,11-trien-1-imine
CID 130374259
N-butyl-5-methylidene-N,3-dipropylazepin-2-amine
CID 142121128
Methane;1-[3-methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine;molecular hydrogen
CID 142583905
1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene
CID 142947991
(6Z)-4-[(E)-3-(azepan-1-yl)-2-methyl-3-methyliminoprop-1-enyl]-6-ethylidenecyclohexa-2,4-dien-1-imine;prop-1-ene
CID 145557669
N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide
CID 146616467
2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]iminopent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide
CID 166922537
2-cyclohexa-1,3-dien-1-yl-N-ethenyl-N-[[5-[(E)-3-[(E)-1-[[(Z)-hex-4-en-3-ylidene]amino]-4-methylpent-2-en-2-yl]imino-4-methylpent-1-enyl]cyclohepta-1,4,6-trien-1-yl]methyl]prop-2-enimidamide
CID 166922626
N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-imino-N-methyl-2-methylidene-N'-[(Z)-prop-1-enyl]pent-4-enimidamide
CID 167287524

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine?
The IUPAC name of 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine (CID 123307248) is 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine.
What is the SMILES notation for 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine?
The canonical SMILES for 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine is [H]/N=C1\C=CCN=C2C1=C(C)C=CN2CCCCC(C)C.
What is the InChIKey of 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine?
The InChIKey is QETCGNUDCMVQMW-OBGWFSINSA-N. The full InChI is InChI=1S/C17H25N3/c1-13(2)7-4-5-11-20-12-9-14(3)16-15(18)8-6-10-19-17(16)20/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3/b18-15+.
What are the key properties of 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine?
4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine has a molecular weight of 271.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine is sourced from PubChem (CID 123307248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).