[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid

C20H19N3O4 — CID 22224565

IUPAC[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
SMILESCC(C)c1ccc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C20H19N3O4/c1-12(2)14-6-7-16(23-20(26)27)17(9-14)22-19(25)10-18(24)15-5-3-4-13(8-15)11-21/h3-9,12,23H,10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyVNRRWSKQYBAFSQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.98
Rot. Bonds6

About [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid (PubChem CID 22224565) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
PubChem CID22224565
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
SMILESCC(C)c1ccc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C20H19N3O4/c1-12(2)14-6-7-16(23-20(26)27)17(9-14)22-19(25)10-18(24)15-5-3-4-13(8-15)11-21/h3-9,12,23H,10H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyVNRRWSKQYBAFSQ-UHFFFAOYSA-N
XLogP3.98
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
CID 22224573
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-(3-oxopentanoyl)benzonitrile
CID 63990730
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
3-N-(3-cyanophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109057385

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid (CID 22224565) is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid is CC(C)c1ccc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid?
The InChIKey is VNRRWSKQYBAFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(2)14-6-7-16(23-20(26)27)17(9-14)22-19(25)10-18(24)15-5-3-4-13(8-15)11-21/h3-9,12,23H,10H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid?
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid has a molecular weight of 365.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid is sourced from PubChem (CID 22224565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).