3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide

C27H28N4O2 — CID 42698753

IUPAC3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCN(C(=O)Nc2cccc(C#N)c2)C(C)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O2/c1-3-21-12-14-24(15-13-21)29-26(32)16-17-31(20(2)23-9-5-4-6-10-23)27(33)30-25-11-7-8-22(18-25)19-28/h4-15,18,20H,3,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyRGHYJFIRLVAIRM-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.74
Rot. Bonds8

About 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide

3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide (PubChem CID 42698753) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide
PubChem CID42698753
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCN(C(=O)Nc2cccc(C#N)c2)C(C)c2ccccc2)cc1
InChIInChI=1S/C27H28N4O2/c1-3-21-12-14-24(15-13-21)29-26(32)16-17-31(20(2)23-9-5-4-6-10-23)27(33)30-25-11-7-8-22(18-25)19-28/h4-15,18,20H,3,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyRGHYJFIRLVAIRM-UHFFFAOYSA-N
XLogP5.74
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
N-(3-cyanophenyl)-2-[methyl-[(1S)-1-phenylethyl]amino]acetamide
CID 41047179
N-(3-cyanophenyl)-3-(1-phenylethoxy)propanamide
CID 43824378
3-[(3-fluorophenyl)carbamoyl-(1-phenylethyl)amino]-N-(2-phenylethyl)propanamide
CID 42702942
N-(3-acetylphenyl)-3-[acetyl(1-phenylethyl)amino]propanamide
CID 113119025
N-(3-cyanophenyl)-3-[methyl(2-propan-2-yloxyethyl)amino]propanamide
CID 80712090
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
N-(3-cyanophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026283
N-(3-cyanophenyl)-3-[methyl(2-phenoxyethyl)amino]propanamide
CID 33477524
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[phenylcarbamoyl(1-phenylethyl)amino]propanamide
CID 42703210
3-[(3-methoxyphenyl)carbamoyl-(1-phenylethyl)amino]-N-(2-phenylethyl)propanamide
CID 42702946

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide?
The IUPAC name of 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide (CID 42698753) is 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)CCN(C(=O)Nc2cccc(C#N)c2)C(C)c2ccccc2)cc1.
What is the InChIKey of 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide?
The InChIKey is RGHYJFIRLVAIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-3-21-12-14-24(15-13-21)29-26(32)16-17-31(20(2)23-9-5-4-6-10-23)27(33)30-25-11-7-8-22(18-25)19-28/h4-15,18,20H,3,16-17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide?
3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide has a molecular weight of 440.55 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 42698753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).