4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine

C21H35N — CID 118198532

IUPAC4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine
SMILESC/C=C(\N=C(/C)C(C)C(CC)CCC)C1=CC=C(CC)CC1
InChIInChI=1S/C21H35N/c1-7-11-19(9-3)16(5)17(6)22-21(10-4)20-14-12-18(8-2)13-15-20/h10,12,14,16,19H,7-9,11,13,15H2,1-6H3/b21-10-,22-17+
InChIKeyWLJLNBGNUJSJTO-BTYTUBKWSA-N
MW301.52 g/mol
LogP6.87
Rot. Bonds8

About 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine

4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine (PubChem CID 118198532) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine.

Molecular Properties

Compound Name4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine
PubChem CID118198532
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine
SMILESC/C=C(\N=C(/C)C(C)C(CC)CCC)C1=CC=C(CC)CC1
InChIInChI=1S/C21H35N/c1-7-11-19(9-3)16(5)17(6)22-21(10-4)20-14-12-18(8-2)13-15-20/h10,12,14,16,19H,7-9,11,13,15H2,1-6H3/b21-10-,22-17+
InChIKeyWLJLNBGNUJSJTO-BTYTUBKWSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-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 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine?
The IUPAC name of 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine (CID 118198532) is 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine.
What is the SMILES notation for 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine?
The canonical SMILES for 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine is C/C=C(\N=C(/C)C(C)C(CC)CCC)C1=CC=C(CC)CC1.
What is the InChIKey of 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine?
The InChIKey is WLJLNBGNUJSJTO-BTYTUBKWSA-N. The full InChI is InChI=1S/C21H35N/c1-7-11-19(9-3)16(5)17(6)22-21(10-4)20-14-12-18(8-2)13-15-20/h10,12,14,16,19H,7-9,11,13,15H2,1-6H3/b21-10-,22-17+.
What are the key properties of 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine?
4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine has a molecular weight of 301.52 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(Z)-1-(4-ethylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-3-methylheptan-2-imine is sourced from PubChem (CID 118198532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).