2-(ethylcarbamoyl)benzoic acid;propan-2-one

C13H17NO4 — CID 90945559

IUPAC2-(ethylcarbamoyl)benzoic acid;propan-2-one
SMILESCC(C)=O.CCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3.C3H6O/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14;1-3(2)4/h3-6H,2H2,1H3,(H,11,12)(H,13,14);1-2H3
InChIKeyYYEKNCPDEFHMHX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.73
Rot. Bonds3

About 2-(ethylcarbamoyl)benzoic acid;propan-2-one

2-(ethylcarbamoyl)benzoic acid;propan-2-one (PubChem CID 90945559) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(ethylcarbamoyl)benzoic acid;propan-2-one.

Molecular Properties

Compound Name2-(ethylcarbamoyl)benzoic acid;propan-2-one
PubChem CID90945559
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(ethylcarbamoyl)benzoic acid;propan-2-one
SMILESCC(C)=O.CCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3.C3H6O/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14;1-3(2)4/h3-6H,2H2,1H3,(H,11,12)(H,13,14);1-2H3
InChIKeyYYEKNCPDEFHMHX-UHFFFAOYSA-N
XLogP1.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(ethylcarbamoyl)benzoic acid;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 4949321
2-(acetamidomethylcarbamoyl)benzoic acid
CID 170089570
2-ethyl-3-(ethylcarbamoyl)benzoic acid
CID 169449850
[2-(ethylcarbamoyl)phenyl]boronic acid
CID 77231606
2-(trimethylsilylmethylcarbamoyl)benzoic acid
CID 59089159
2-[2,6-bis(ethylcarbamoyl)phenyl]-1-N,3-N-diethylbenzene-1,3-dicarboxamide
CID 4866653
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
CID 113083346
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17230631
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoyl)benzoic acid;propan-2-one?
The IUPAC name of 2-(ethylcarbamoyl)benzoic acid;propan-2-one (CID 90945559) is 2-(ethylcarbamoyl)benzoic acid;propan-2-one.
What is the SMILES notation for 2-(ethylcarbamoyl)benzoic acid;propan-2-one?
The canonical SMILES for 2-(ethylcarbamoyl)benzoic acid;propan-2-one is CC(C)=O.CCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(ethylcarbamoyl)benzoic acid;propan-2-one?
The InChIKey is YYEKNCPDEFHMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3.C3H6O/c1-2-11-9(12)7-5-3-4-6-8(7)10(13)14;1-3(2)4/h3-6H,2H2,1H3,(H,11,12)(H,13,14);1-2H3.
What are the key properties of 2-(ethylcarbamoyl)benzoic acid;propan-2-one?
2-(ethylcarbamoyl)benzoic acid;propan-2-one has a molecular weight of 251.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoyl)benzoic acid;propan-2-one is sourced from PubChem (CID 90945559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).