4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid

C14H18N2O3 — CID 114617979

IUPAC4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
SMILESC=C(C)CNC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)8-15-14(19)16(3)9-11-4-6-12(7-5-11)13(17)18/h4-7H,1,8-9H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyNVRUKMOWHIBJAI-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.10
Rot. Bonds5

About 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid

4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid (PubChem CID 114617979) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
PubChem CID114617979
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
SMILESC=C(C)CNC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)8-15-14(19)16(3)9-11-4-6-12(7-5-11)13(17)18/h4-7H,1,8-9H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyNVRUKMOWHIBJAI-UHFFFAOYSA-N
XLogP2.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(Aminomethyl)Benzoic Acid
CID 65526
4-(Acetamidomethyl)benzoic acid
CID 506064
(Z)-4-((1-methyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)benzoic acid
CID 1908729
4-((Methylamino)carbonyl)benzoic acid
CID 506058
4-{[(Diaminomethylidene)amino]methyl}benzoic acid
CID 506065
3-(Acetamidomethyl)benzoic acid
CID 506074
4-{2-Cyano-3-oxo-3-[(1-phenylethyl)amino]-1-propen-1-yl}benzoic acid
CID 5349881
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
4-((4-tert-Butylbenzamido)methyl)benzoic acid
CID 17360242
2-[4-[(Pentanoylamino)methyl]phenyl]benzoic acid
CID 144527428
4-{[(3-Carboxypropanoyl)amino]methyl}benzoic acid
CID 746513
4-[(4-Trifluoromethyl-benzoylamino)-methyl]-benzoic acid
CID 729657

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid (CID 114617979) is 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid is C=C(C)CNC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid?
The InChIKey is NVRUKMOWHIBJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)8-15-14(19)16(3)9-11-4-6-12(7-5-11)13(17)18/h4-7H,1,8-9H2,2-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid?
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114617979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).