3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid

C13H17Cl2N3O3 — CID 82812445

IUPAC3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
SMILESCN(C)CCCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-18(2)5-3-4-16-13(21)17-11-9(14)6-8(12(19)20)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyKIYCBLQSXQFTLY-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.76
Rot. Bonds6

About 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid

3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid (PubChem CID 82812445) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
PubChem CID82812445
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Name3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
SMILESCN(C)CCCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-18(2)5-3-4-16-13(21)17-11-9(14)6-8(12(19)20)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyKIYCBLQSXQFTLY-UHFFFAOYSA-N
XLogP2.76
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.76
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

3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
4-[[butyl(methyl)carbamoyl]amino]-3,5-dichlorobenzoic acid
CID 82831104
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
2-chloro-6-[3-(dimethylamino)propylamino]pyridine-4-carboxylic acid
CID 43166600
5-[4-(dimethylamino)butylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157813
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
3,5-dichloro-4-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 82833257

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid (CID 82812445) is 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid is CN(C)CCCNC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
The InChIKey is KIYCBLQSXQFTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O3/c1-18(2)5-3-4-16-13(21)17-11-9(14)6-8(12(19)20)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid?
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid has a molecular weight of 334.20 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 82812445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).