[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C24H26N2O5 — CID 55524598

IUPAC[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCOc1ccc(C(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)C2CC2)cc1
InChIInChI=1S/C24H26N2O5/c1-16(27)25-21(14-17-6-4-3-5-7-17)24(29)31-15-22(28)26-23(18-8-9-18)19-10-12-20(30-2)13-11-19/h3-7,10-14,18,23H,8-9,15H2,1-2H3,(H,25,27)(H,26,28)/b21-14-
InChIKeyNSLFXCMARGPZKN-STZFKDTASA-N
MW422.48 g/mol
LogP2.98
Rot. Bonds9

About [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 55524598) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID55524598
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCOc1ccc(C(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)C2CC2)cc1
InChIInChI=1S/C24H26N2O5/c1-16(27)25-21(14-17-6-4-3-5-7-17)24(29)31-15-22(28)26-23(18-8-9-18)19-10-12-20(30-2)13-11-19/h3-7,10-14,18,23H,8-9,15H2,1-2H3,(H,25,27)(H,26,28)/b21-14-
InChIKeyNSLFXCMARGPZKN-STZFKDTASA-N
XLogP2.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610443
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284870
[2-(3-methoxyanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610170
[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] acetate
CID 30313916
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610326
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 55524114
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284737
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
3-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]butanamide
CID 61252828
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2624075

Frequently Asked Questions

What is the IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 55524598) is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is COc1ccc(C(NC(=O)COC(=O)/C(=C/c2ccccc2)NC(C)=O)C2CC2)cc1.
What is the InChIKey of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is NSLFXCMARGPZKN-STZFKDTASA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16(27)25-21(14-17-6-4-3-5-7-17)24(29)31-15-22(28)26-23(18-8-9-18)19-10-12-20(30-2)13-11-19/h3-7,10-14,18,23H,8-9,15H2,1-2H3,(H,25,27)(H,26,28)/b21-14-.
What are the key properties of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 55524598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).