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'}

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

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

Launch Full Analysis

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).