4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate

C18H17N2O4- — CID 5106256

IUPAC4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate
SMILESCc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c1-12-5-2-3-8-15(12)20-18(24)13-6-4-7-14(11-13)19-16(21)9-10-17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,24)(H,22,23)/p-1
InChIKeyJPNGZTYUIDWKCY-UHFFFAOYSA-M
MW325.34 g/mol
LogP1.72
Rot. Bonds6

About 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate

4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate (PubChem CID 5106256) has the molecular formula C18H17N2O4- and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate
PubChem CID5106256
Molecular FormulaC18H17N2O4-
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate
SMILESCc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1
InChIInChI=1S/C18H18N2O4/c1-12-5-2-3-8-15(12)20-18(24)13-6-4-7-14(11-13)19-16(21)9-10-17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,24)(H,22,23)/p-1
InChIKeyJPNGZTYUIDWKCY-UHFFFAOYSA-M
XLogP1.72
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetylanilino)-4-oxobutanoate
CID 3285979
3-formamido-N-(2-methylphenyl)benzamide
CID 168653763
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CID 51179801
3-N-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 109056848
3-(2,3-dihydroxypropylamino)-N-(2-methylphenyl)benzamide
CID 168596635
3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methylphenyl)benzamide
CID 168638216
3-(benzenesulfonamido)-N-(2-methylphenyl)benzamide
CID 9341944
N-(5-chloro-2-methylphenyl)-3-(propanoylamino)benzamide
CID 17309672
3-[(4-bromophenyl)sulfonylamino]-N-(2-methylphenyl)benzamide
CID 26538067
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate?
The IUPAC name of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate (CID 5106256) is 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate?
The canonical SMILES for 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate is Cc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)[O-])c1.
What is the InChIKey of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate?
The InChIKey is JPNGZTYUIDWKCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O4/c1-12-5-2-3-8-15(12)20-18(24)13-6-4-7-14(11-13)19-16(21)9-10-17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,24)(H,22,23)/p-1.
What are the key properties of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate?
4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate has a molecular weight of 325.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 5106256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).