4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid

C14H19ClN2O4 — CID 82942351

IUPAC4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
SMILESCCCOCCCNC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-2-7-21-8-3-6-16-14(20)17-12-9-10(15)4-5-11(12)13(18)19/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySCFDKZIRWYGDDY-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.98
Rot. Bonds8

About 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid

4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid (PubChem CID 82942351) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
PubChem CID82942351
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid
SMILESCCCOCCCNC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-2-7-21-8-3-6-16-14(20)17-12-9-10(15)4-5-11(12)13(18)19/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySCFDKZIRWYGDDY-UHFFFAOYSA-N
XLogP2.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
3-fluoro-4-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82942345
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918
1-(2,4-dichlorophenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110019202
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
3-[(5-chloro-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076804
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
1-(5-chloro-2-methylphenyl)-3-(2-ethoxyethyl)urea
CID 3671934

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid (CID 82942351) is 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid is CCCOCCCNC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid?
The InChIKey is SCFDKZIRWYGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-2-7-21-8-3-6-16-14(20)17-12-9-10(15)4-5-11(12)13(18)19/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid?
4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-propoxypropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82942351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).