(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane

C20H31NO — CID 143495123

IUPAC(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
SMILESC/N=C(/C=C1/C=CC=CCC1)C(=O)C1CCC(C)CC1.CC
InChIInChI=1S/C18H25NO.C2H6/c1-14-9-11-16(12-10-14)18(20)17(19-2)13-15-7-5-3-4-6-8-15;1-2/h3-5,7,13-14,16H,6,8-12H2,1-2H3;1-2H3/b15-13-,19-17-;
InChIKeySFQHDBJJBIQUFT-ILGPCLALSA-N
MW301.47 g/mol
LogP5.31
Rot. Bonds3

About (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane

(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane (PubChem CID 143495123) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane.

Molecular Properties

Compound Name(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
PubChem CID143495123
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
SMILESC/N=C(/C=C1/C=CC=CCC1)C(=O)C1CCC(C)CC1.CC
InChIInChI=1S/C18H25NO.C2H6/c1-14-9-11-16(12-10-14)18(20)17(19-2)13-15-7-5-3-4-6-8-15;1-2/h3-5,7,13-14,16H,6,8-12H2,1-2H3;1-2H3/b15-13-,19-17-;
InChIKeySFQHDBJJBIQUFT-ILGPCLALSA-N
XLogP5.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane with MolForge

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Launch Full Analysis

Related Compounds

3-Imino-5,5-dimethyl-2-(3,6,7-trimethylideneundeca-4,8,10-trien-2-yl)cyclohexan-1-one
CID 90711489
1-[4-[3-(5-methyl-3-prop-2-enylidene-2H-pyrrol-4-ylidene)butyl]cyclohexyl]ethanone
CID 90954166
1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one
CID 91567738
3-Imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one
CID 123323603
4-(3aH-indol-3-ylmethyl)-2,6,6-trimethylheptan-3-one
CID 132027335
Ethane;5-[(7-ethyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)methyl]-6-propylnonan-3-one
CID 141940127
1-(2-Ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one
CID 142048419
(6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308135
(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308331
(3Z,5Z)-5-methylhepta-1,3,5-triene;1-[(1R)-3-methyl-2-(methyliminomethyl)cyclohex-2-en-1-yl]propan-2-one
CID 144010248
methylcyclohexane;(Z)-5-methyliminohex-3-en-2-one;molecular hydrogen;(2E,4Z,7Z)-2,5,9-trimethyl-8-(4-oxopentyl)cyclonona-2,4,7-trien-1-one
CID 144956130
5-[(7-Ethyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)methyl]-6-propylnonan-3-one
CID 141940128

Frequently Asked Questions

What is the IUPAC name of (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane?
The IUPAC name of (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane (CID 143495123) is (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane.
What is the SMILES notation for (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane?
The canonical SMILES for (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane is C/N=C(/C=C1/C=CC=CCC1)C(=O)C1CCC(C)CC1.CC.
What is the InChIKey of (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane?
The InChIKey is SFQHDBJJBIQUFT-ILGPCLALSA-N. The full InChI is InChI=1S/C18H25NO.C2H6/c1-14-9-11-16(12-10-14)18(20)17(19-2)13-15-7-5-3-4-6-8-15;1-2/h3-5,7,13-14,16H,6,8-12H2,1-2H3;1-2H3/b15-13-,19-17-;.
What are the key properties of (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane?
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane has a molecular weight of 301.47 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane is sourced from PubChem (CID 143495123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).