2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid

C14H19ClN2O3 — CID 61399288

IUPAC2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CC(C)NC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-8(2)6-9(3)16-14(20)17-10-4-5-11(13(18)19)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyDQUCXTQJRJFPPM-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.59
Rot. Bonds5

About 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid

2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid (PubChem CID 61399288) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
PubChem CID61399288
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)CC(C)NC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3/c1-8(2)6-9(3)16-14(20)17-10-4-5-11(13(18)19)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyDQUCXTQJRJFPPM-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 61398725
2-fluoro-5-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61199351
2-chloro-5-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82937671
2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 62842850
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
(2S)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 127038916
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid (CID 61399288) is 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid is CC(C)CC(C)NC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is DQUCXTQJRJFPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8(2)6-9(3)16-14(20)17-10-4-5-11(13(18)19)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid?
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61399288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).