[3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate

C20H21N3O3 — CID 154174476

IUPAC[3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate
SMILESCCC(=O)Nc1cccc(OC(=O)N(C)C(C#N)Cc2ccccc2)c1
InChIInChI=1S/C20H21N3O3/c1-3-19(24)22-16-10-7-11-18(13-16)26-20(25)23(2)17(14-21)12-15-8-5-4-6-9-15/h4-11,13,17H,3,12H2,1-2H3,(H,22,24)
InChIKeyYYBRWPWPSLKFGX-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.60
Rot. Bonds6

About [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate

[3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate (PubChem CID 154174476) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate
PubChem CID154174476
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate
SMILESCCC(=O)Nc1cccc(OC(=O)N(C)C(C#N)Cc2ccccc2)c1
InChIInChI=1S/C20H21N3O3/c1-3-19(24)22-16-10-7-11-18(13-16)26-20(25)23(2)17(14-21)12-15-8-5-4-6-9-15/h4-11,13,17H,3,12H2,1-2H3,(H,22,24)
InChIKeyYYBRWPWPSLKFGX-UHFFFAOYSA-N
XLogP3.60
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
[3-(propanoylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 54282539
2-phenyl-N-(3-propan-2-yloxyphenyl)acetamide
CID 6458056
N-(3-benzylphenyl)propanamide
CID 70797974
2-[[2-(1,2-diphenylethylamino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 46594882
N-[3-(1-cyanoethylamino)phenyl]propanamide
CID 70638220
N'-benzyl-N-(3-methoxyphenyl)-N'-methylpropanediamide
CID 108946133
N-[3-[(3-methoxyphenyl)methylamino]phenyl]propanamide
CID 28661894
[3-(propanoylamino)phenyl] 3-methylbenzoate
CID 17073233
N-(3-methoxyphenyl)-2-[methyl(2-phenylethyl)amino]acetamide
CID 8555015
2-[acetyl(benzyl)amino]-N-(3-methoxyphenyl)acetamide
CID 113161287
2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride
CID 119913523

Frequently Asked Questions

What is the IUPAC name of [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate?
The IUPAC name of [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate (CID 154174476) is [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate.
What is the SMILES notation for [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate?
The canonical SMILES for [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate is CCC(=O)Nc1cccc(OC(=O)N(C)C(C#N)Cc2ccccc2)c1.
What is the InChIKey of [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate?
The InChIKey is YYBRWPWPSLKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-19(24)22-16-10-7-11-18(13-16)26-20(25)23(2)17(14-21)12-15-8-5-4-6-9-15/h4-11,13,17H,3,12H2,1-2H3,(H,22,24).
What are the key properties of [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate?
[3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate has a molecular weight of 351.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propanoylamino)phenyl] N-(1-cyano-2-phenylethyl)-N-methylcarbamate is sourced from PubChem (CID 154174476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).