4-(3-chloropropylcarbamoylamino)benzoic acid

C11H13ClN2O3 — CID 127562069

IUPAC4-(3-chloropropylcarbamoylamino)benzoic acid
SMILESO=C(NCCCCl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13ClN2O3/c12-6-1-7-13-11(17)14-9-4-2-8(3-5-9)10(15)16/h2-5H,1,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyIYFIJWNWZUBCFY-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.14
Rot. Bonds5

About 4-(3-chloropropylcarbamoylamino)benzoic acid

4-(3-chloropropylcarbamoylamino)benzoic acid (PubChem CID 127562069) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-(3-chloropropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-(3-chloropropylcarbamoylamino)benzoic acid
PubChem CID127562069
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name4-(3-chloropropylcarbamoylamino)benzoic acid
SMILESO=C(NCCCCl)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13ClN2O3/c12-6-1-7-13-11(17)14-9-4-2-8(3-5-9)10(15)16/h2-5H,1,6-7H2,(H,15,16)(H2,13,14,17)
InChIKeyIYFIJWNWZUBCFY-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-oxobutylcarbamoylamino)benzoic acid
CID 108894964
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
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4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-(6-chlorohexyl)-3-[4-(2-phenylethenyl)phenyl]urea
CID 5240562
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
CID 61185640
4-(2-methylpropylcarbamoylamino)benzoic acid
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4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylcarbamoylamino)benzoic acid?
The IUPAC name of 4-(3-chloropropylcarbamoylamino)benzoic acid (CID 127562069) is 4-(3-chloropropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-(3-chloropropylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-(3-chloropropylcarbamoylamino)benzoic acid is O=C(NCCCCl)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-chloropropylcarbamoylamino)benzoic acid?
The InChIKey is IYFIJWNWZUBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-6-1-7-13-11(17)14-9-4-2-8(3-5-9)10(15)16/h2-5H,1,6-7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(3-chloropropylcarbamoylamino)benzoic acid?
4-(3-chloropropylcarbamoylamino)benzoic acid has a molecular weight of 256.69 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 127562069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).