5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde

C29H31N3O3 — CID 155710776

IUPAC5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde
SMILESCOc1ccc(CNc2ccc(CC(=C/N)/C=N/C3CCC(=O)CC3)c3cccc(C=O)c23)cc1
InChIInChI=1S/C29H31N3O3/c1-35-26-12-5-20(6-13-26)17-32-28-14-7-22(27-4-2-3-23(19-33)29(27)28)15-21(16-30)18-31-24-8-10-25(34)11-9-24/h2-7,12-14,16,18-19,24,32H,8-11,15,17,30H2,1H3/b21-16-,31-18+
InChIKeyYBBATLZCAXDFRC-JDYDLEPLSA-N
MW469.59 g/mol
LogP5.24
Rot. Bonds9

About 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde

5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde (PubChem CID 155710776) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde
PubChem CID155710776
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde
SMILESCOc1ccc(CNc2ccc(CC(=C/N)/C=N/C3CCC(=O)CC3)c3cccc(C=O)c23)cc1
InChIInChI=1S/C29H31N3O3/c1-35-26-12-5-20(6-13-26)17-32-28-14-7-22(27-4-2-3-23(19-33)29(27)28)15-21(16-30)18-31-24-8-10-25(34)11-9-24/h2-7,12-14,16,18-19,24,32H,8-11,15,17,30H2,1H3/b21-16-,31-18+
InChIKeyYBBATLZCAXDFRC-JDYDLEPLSA-N
XLogP5.24
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
2-[(4-methoxyphenyl)methylamino]benzoate
CID 3280708
N-[(4-methoxyphenyl)methyl]-9H-pyrido[2,3-b]indol-4-amine
CID 135060180
4-[[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]amino]methyl]benzaldehyde
CID 143778192
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[(4-cyclopropylphenyl)methyl]-4-methoxyaniline
CID 79979621
4-[[(4-methoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 115213420
N-[5-formyl-8-[(4-methoxyphenyl)methylamino]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626940
2-[4-[(4-methoxyphenyl)methylamino]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 42852652
6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845
N-[(4-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)acetamide
CID 110690812
2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
CID 79984094

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde?
The IUPAC name of 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde (CID 155710776) is 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde.
What is the SMILES notation for 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde?
The canonical SMILES for 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde is COc1ccc(CNc2ccc(CC(=C/N)/C=N/C3CCC(=O)CC3)c3cccc(C=O)c23)cc1.
What is the InChIKey of 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde?
The InChIKey is YBBATLZCAXDFRC-JDYDLEPLSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-35-26-12-5-20(6-13-26)17-32-28-14-7-22(27-4-2-3-23(19-33)29(27)28)15-21(16-30)18-31-24-8-10-25(34)11-9-24/h2-7,12-14,16,18-19,24,32H,8-11,15,17,30H2,1H3/b21-16-,31-18+.
What are the key properties of 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde?
5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde has a molecular weight of 469.59 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-amino-2-[(4-oxocyclohexyl)iminomethyl]prop-2-enyl]-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde is sourced from PubChem (CID 155710776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).