N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide

C21H24N4O3 — CID 87926952

IUPACN-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H24N4O3/c1-3-25(14-22)20(27)19(13-16-9-11-18(26)12-10-16)24-21(28)23-15(2)17-7-5-4-6-8-17/h4-12,15,19,26H,3,13H2,1-2H3,(H2,23,24,28)/t15-,19?/m0/s1
InChIKeyVIRWFPZGPQPNRE-FUKCDUGKSA-N
MW380.45 g/mol
LogP2.69
Rot. Bonds7

About N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide

N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide (PubChem CID 87926952) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
PubChem CID87926952
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C21H24N4O3/c1-3-25(14-22)20(27)19(13-16-9-11-18(26)12-10-16)24-21(28)23-15(2)17-7-5-4-6-8-17/h4-12,15,19,26H,3,13H2,1-2H3,(H2,23,24,28)/t15-,19?/m0/s1
InChIKeyVIRWFPZGPQPNRE-FUKCDUGKSA-N
XLogP2.69
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-cyano-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 87927918
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 87927796
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(4-methylphenyl)methylcarbamoylamino]propanamide
CID 87927857
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 87926871
N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]-2-fluorobenzamide
CID 87926831
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
N-cyano-N-ethyl-3-naphthalen-2-yl-2-[(2-phenylcyclopropyl)carbamoylamino]propanamide
CID 87927831
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341

Frequently Asked Questions

What is the IUPAC name of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide?
The IUPAC name of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide (CID 87926952) is N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide.
What is the SMILES notation for N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide?
The canonical SMILES for N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide is CCN(C#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide?
The InChIKey is VIRWFPZGPQPNRE-FUKCDUGKSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-25(14-22)20(27)19(13-16-9-11-18(26)12-10-16)24-21(28)23-15(2)17-7-5-4-6-8-17/h4-12,15,19,26H,3,13H2,1-2H3,(H2,23,24,28)/t15-,19?/m0/s1.
What are the key properties of N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide?
N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide has a molecular weight of 380.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-ethyl-3-(4-hydroxyphenyl)-2-[[(1S)-1-phenylethyl]carbamoylamino]propanamide is sourced from PubChem (CID 87926952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).