4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid

C14H18N2O4 — CID 60699252

IUPAC4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
SMILESCNC(=O)c1ccc(CN(C)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-15-14(20)11-5-3-10(4-6-11)9-16(2)12(17)7-8-13(18)19/h3-6H,7-9H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyROSUZWPTFGZZKB-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.87
Rot. Bonds6

About 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid

4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid (PubChem CID 60699252) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
PubChem CID60699252
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
SMILESCNC(=O)c1ccc(CN(C)C(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-15-14(20)11-5-3-10(4-6-11)9-16(2)12(17)7-8-13(18)19/h3-6H,7-9H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyROSUZWPTFGZZKB-UHFFFAOYSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-[[methyl-[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzamide
CID 8965301
4-[[3-(carbamoylamino)propanoyl-methylamino]methyl]-N-methylbenzamide
CID 8967214
4-[[(3-amino-2,2-dimethylpropanoyl)-methylamino]methyl]-N-methylbenzamide;hydrochloride
CID 119694216
4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]-N-methylbenzamide
CID 8965694
4-[[3-(4-chlorophenyl)sulfonylpropanoyl-methylamino]methyl]-N-methylbenzamide
CID 8964829
N-[3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 38746463
4-[[2-bromopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 114014417
4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 54871424
N-methyl-4-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 38748417
2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60948397
4-[[[2-(4-bromophenoxy)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17459938
4-[[[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9124161

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid (CID 60699252) is 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid is CNC(=O)c1ccc(CN(C)C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid?
The InChIKey is ROSUZWPTFGZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-15-14(20)11-5-3-10(4-6-11)9-16(2)12(17)7-8-13(18)19/h3-6H,7-9H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid?
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 60699252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).