1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine

C18H30N2 — CID 135141830

IUPAC1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine
SMILESC=CCCC1(CCC)CC=C(/C(CC)=N/C)C(=C)NC1
InChIInChI=1S/C18H30N2/c1-6-9-12-18(11-7-2)13-10-16(15(4)20-14-18)17(8-3)19-5/h6,10,20H,1,4,7-9,11-14H2,2-3,5H3/b19-17+
InChIKeyLJCSLZUTKOZBQK-HTXNQAPBSA-N
MW274.45 g/mol
LogP4.65
Rot. Bonds7

About 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine

1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine (PubChem CID 135141830) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine.

Molecular Properties

Compound Name1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine
PubChem CID135141830
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine
SMILESC=CCCC1(CCC)CC=C(/C(CC)=N/C)C(=C)NC1
InChIInChI=1S/C18H30N2/c1-6-9-12-18(11-7-2)13-10-16(15(4)20-14-18)17(8-3)19-5/h6,10,20H,1,4,7-9,11-14H2,2-3,5H3/b19-17+
InChIKeyLJCSLZUTKOZBQK-HTXNQAPBSA-N
XLogP4.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-
CID 130849495
(7Z)-N-[2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2-methylpropyl]-5,6-bis(methylimino)nona-1,7-dien-2-amine
CID 139323986
(3E)-3-[1-(butan-2-ylideneamino)ethylidene]-N-(cyclopenta-1,3-dien-1-ylmethyl)-4-methylhex-1-en-2-amine
CID 130458657
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine
CID 134479440
N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5-ethyl-5-methylnon-1-en-2-yl)hexane-1,6-diamine
CID 139543862
N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5,5,8,8,9-pentamethyldeca-1,9-dien-2-yl)hexane-1,6-diamine
CID 139543865
ethane;(3E)-7-ethynylimino-5,5-dimethyl-8-N-[(1S)-5-prop-1-en-2-yl-1,2,3,6-tetrahydroazulen-1-yl]nona-3,8-diene-1,3,8-triamine
CID 143346345
2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine;ethane;fluoromethane
CID 143346739
(2E,4Z,6Z)-2-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methyl-N-[(1-propan-2-ylcyclobutyl)methyl]octa-2,4,6-trien-1-amine
CID 143721823
(5Z,7Z)-8-butyl-12-methyl-3,11-diazabicyclo[11.3.0]hexadeca-1(16),5,7,11-tetraene
CID 155238505
(2Z,4Z)-4-[N-methyl-C-[(5-methylcyclohepten-1-yl)methyl]carbonimidoyl]-N-prop-2-enylhexa-2,4-dien-3-amine
CID 156185656

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine?
The IUPAC name of 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine (CID 135141830) is 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine.
What is the SMILES notation for 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine?
The canonical SMILES for 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine is C=CCCC1(CCC)CC=C(/C(CC)=N/C)C(=C)NC1.
What is the InChIKey of 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine?
The InChIKey is LJCSLZUTKOZBQK-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H30N2/c1-6-9-12-18(11-7-2)13-10-16(15(4)20-14-18)17(8-3)19-5/h6,10,20H,1,4,7-9,11-14H2,2-3,5H3/b19-17+.
What are the key properties of 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine?
1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine has a molecular weight of 274.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-enyl-7-methylidene-3-propyl-2,4-dihydro-1H-azepin-6-yl)-N-methylpropan-1-imine is sourced from PubChem (CID 135141830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).