N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide

C25H31N3O4 — CID 20600941

IUPACN-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCOCC(=O)NCc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C25H31N3O4/c1-32-16-22(29)27-15-17-11-13-18(14-12-17)20-9-5-6-10-21(20)25(31)28-23(24(26)30)19-7-3-2-4-8-19/h2-4,7-8,11-14,20-21,23H,5-6,9-10,15-16H2,1H3,(H2,26,30)(H,27,29)(H,28,31)
InChIKeyHZJJMZLBSRKJLW-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.57
Rot. Bonds9

About N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide

N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 20600941) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID20600941
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCOCC(=O)NCc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C25H31N3O4/c1-32-16-22(29)27-15-17-11-13-18(14-12-17)20-9-5-6-10-21(20)25(31)28-23(24(26)30)19-7-3-2-4-8-19/h2-4,7-8,11-14,20-21,23H,5-6,9-10,15-16H2,1H3,(H2,26,30)(H,27,29)(H,28,31)
InChIKeyHZJJMZLBSRKJLW-UHFFFAOYSA-N
XLogP2.57
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
CID 59111406
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 10279296
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111393
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 10143102
3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid
CID 59111384
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)-4-fluoroanilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111400
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
CID 163918401
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate
CID 20600883
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111358
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate
CID 20600902
[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10302407
[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate
CID 59111387

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide (CID 20600941) is N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide is COCC(=O)NCc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccccc2)cc1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is HZJJMZLBSRKJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-32-16-22(29)27-15-17-11-13-18(14-12-17)20-9-5-6-10-21(20)25(31)28-23(24(26)30)19-7-3-2-4-8-19/h2-4,7-8,11-14,20-21,23H,5-6,9-10,15-16H2,1H3,(H2,26,30)(H,27,29)(H,28,31).
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20600941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).