N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide

C27H32N2O6 — CID 3216066

IUPACN-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide
SMILESCOc1ccc(C(=O)C=CC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1
InChIInChI=1S/C27H32N2O6/c1-34-21-12-13-22(24(31)16-21)23(30)14-15-27(33)29(17-19-8-6-7-11-25(19)35-2)18-26(32)28-20-9-4-3-5-10-20/h6-8,11-16,20,31H,3-5,9-10,17-18H2,1-2H3,(H,28,32)
InChIKeyPDVMBRVMTLWCSP-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.63
Rot. Bonds10

About N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide

N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide (PubChem CID 3216066) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide
PubChem CID3216066
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC NameN-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide
SMILESCOc1ccc(C(=O)C=CC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1
InChIInChI=1S/C27H32N2O6/c1-34-21-12-13-22(24(31)16-21)23(30)14-15-27(33)29(17-19-8-6-7-11-25(19)35-2)18-26(32)28-20-9-4-3-5-10-20/h6-8,11-16,20,31H,3-5,9-10,17-18H2,1-2H3,(H,28,32)
InChIKeyPDVMBRVMTLWCSP-UHFFFAOYSA-N
XLogP3.63
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-cycloheptylacetamide
CID 113162917
N-cycloheptyl-2-(2,5-dimethoxyphenyl)acetamide
CID 7580886
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
N-cyclohexyl-2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152119
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-cyclohexylacetamide
CID 1100043
2-[acetyl-[2-(2-methoxyphenyl)ethyl]amino]-N-cyclopropylacetamide
CID 113164478
2-(2,5-dimethoxyphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 78901882
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
N-cyclohexyl-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 53280380
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 113162520
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
N-cyclopentyl-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1095298

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide (CID 3216066) is N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide is COc1ccc(C(=O)C=CC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2OC)c(O)c1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide?
The InChIKey is PDVMBRVMTLWCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-34-21-12-13-22(24(31)16-21)23(30)14-15-27(33)29(17-19-8-6-7-11-25(19)35-2)18-26(32)28-20-9-4-3-5-10-20/h6-8,11-16,20,31H,3-5,9-10,17-18H2,1-2H3,(H,28,32).
What are the key properties of N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide?
N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide has a molecular weight of 480.56 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxobut-2-enamide is sourced from PubChem (CID 3216066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).