4-(2-methylpropylcarbamoylamino)benzoic acid

C12H16N2O3 — CID 39732866

IUPAC4-(2-methylpropylcarbamoylamino)benzoic acid
SMILESCC(C)CNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)7-13-12(17)14-10-5-3-9(4-6-10)11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUHSRQSYHADGTAP-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.16
Rot. Bonds4

About 4-(2-methylpropylcarbamoylamino)benzoic acid

4-(2-methylpropylcarbamoylamino)benzoic acid (PubChem CID 39732866) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2-methylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(2-methylpropylcarbamoylamino)benzoic acid
PubChem CID39732866
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(2-methylpropylcarbamoylamino)benzoic acid
SMILESCC(C)CNC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)7-13-12(17)14-10-5-3-9(4-6-10)11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyUHSRQSYHADGTAP-UHFFFAOYSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47200661
1-(4-hydroxyphenyl)-3-(2-methylpropyl)urea
CID 22947333
N-ethyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47238365
2-methyl-2-[4-(2-methylpropylcarbamoylamino)phenyl]propanoic acid
CID 80555855
1-(4-fluorophenyl)-3-(2-methylpropyl)urea
CID 17390126
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
CID 61188287
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
3-fluoro-4-(2-methylpropylcarbamoylamino)benzoic acid
CID 63190192
4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
1-[4-[[4-(carbamoylamino)phenyl]methyl]phenyl]-3-(2-methylpropyl)urea
CID 177002479
1-[4-(3-methylmorpholine-4-carbonyl)phenyl]-3-(2-methylpropyl)urea
CID 110614358
4-[(3-chloro-2-methylpropanoyl)amino]benzoic acid
CID 62727614

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(2-methylpropylcarbamoylamino)benzoic acid (CID 39732866) is 4-(2-methylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(2-methylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(2-methylpropylcarbamoylamino)benzoic acid is CC(C)CNC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylpropylcarbamoylamino)benzoic acid?
The InChIKey is UHSRQSYHADGTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)7-13-12(17)14-10-5-3-9(4-6-10)11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2-methylpropylcarbamoylamino)benzoic acid?
4-(2-methylpropylcarbamoylamino)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 39732866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).