(4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one

C38H52N2O — CID 90999004

IUPAC(4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one
SMILESC/C=C1/C=CC(=O)C(C(CC(C)CCC)c2ccccc2)C=C1/N=C(\C)Cc1ccc(CCCN(C)CCC)cc1
InChIInChI=1S/C38H52N2O/c1-7-14-29(4)26-35(34-16-11-10-12-17-34)36-28-37(33(9-3)22-23-38(36)41)39-30(5)27-32-20-18-31(19-21-32)15-13-25-40(6)24-8-2/h9-12,16-23,28-29,35-36H,7-8,13-15,24-27H2,1-6H3/b33-9-,39-30+
InChIKeyXASIGZXATATABB-FKISQALVSA-N
MW552.85 g/mol
LogP9.16
Rot. Bonds15

About (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one

(4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one (PubChem CID 90999004) has the molecular formula C38H52N2O and a molecular weight of 552.85 g/mol. Its IUPAC name is (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one
PubChem CID90999004
Molecular FormulaC38H52N2O
Molecular Weight552.85 g/mol
Exact Mass552.41
IUPAC Name(4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one
SMILESC/C=C1/C=CC(=O)C(C(CC(C)CCC)c2ccccc2)C=C1/N=C(\C)Cc1ccc(CCCN(C)CCC)cc1
InChIInChI=1S/C38H52N2O/c1-7-14-29(4)26-35(34-16-11-10-12-17-34)36-28-37(33(9-3)22-23-38(36)41)39-30(5)27-32-20-18-31(19-21-32)15-13-25-40(6)24-8-2/h9-12,16-23,28-29,35-36H,7-8,13-15,24-27H2,1-6H3/b33-9-,39-30+
InChIKeyXASIGZXATATABB-FKISQALVSA-N
XLogP9.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.85
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one with MolForge

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Related Compounds

4-methyl-2-phenylheptanoic acid
CID 65430207
N-methyl-N-(3-phenylpropyl)decan-1-amine;hydrochloride
CID 174059369
N-methyl-N-(2-methylsulfanylethyl)-3-phenylpropan-1-amine
CID 78876742
N-methyl-N-[2-(2-methyl-6-propylphenyl)ethyl]-3-phenylpropan-1-amine
CID 143173592
4-methylheptan-2-ylbenzene
CID 21055597
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
4-methyl-7-phenylheptan-2-ol
CID 64718783
4-(3,5-dimethyloctyl)phenol
CID 174906830
2-[4-(1-phenylbutyl)phenyl]ethanol
CID 166439052
(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
CID 68953635
4-[4-[benzyl(methyl)amino]butyl]phenol
CID 82188000
N,N-dimethyl-4,8-diphenyloctan-1-amine
CID 13230987

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one?
The IUPAC name of (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one (CID 90999004) is (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one.
What is the SMILES notation for (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one?
The canonical SMILES for (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one is C/C=C1/C=CC(=O)C(C(CC(C)CCC)c2ccccc2)C=C1/N=C(\C)Cc1ccc(CCCN(C)CCC)cc1.
What is the InChIKey of (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one?
The InChIKey is XASIGZXATATABB-FKISQALVSA-N. The full InChI is InChI=1S/C38H52N2O/c1-7-14-29(4)26-35(34-16-11-10-12-17-34)36-28-37(33(9-3)22-23-38(36)41)39-30(5)27-32-20-18-31(19-21-32)15-13-25-40(6)24-8-2/h9-12,16-23,28-29,35-36H,7-8,13-15,24-27H2,1-6H3/b33-9-,39-30+.
What are the key properties of (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one?
(4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one has a molecular weight of 552.85 g/mol, XLogP of 9.16, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-7-(3-methyl-1-phenylhexyl)-5-[1-[4-[3-[methyl(propyl)amino]propyl]phenyl]propan-2-ylideneamino]cyclohepta-2,5-dien-1-one is sourced from PubChem (CID 90999004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).