3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid

C14H16Cl2N2O3 — CID 82811744

IUPAC3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCCC1CCCN1C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-2-9-4-3-5-18(9)14(21)17-12-10(15)6-8(13(19)20)7-11(12)16/h6-7,9H,2-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyZSEPDKUPNPRVCN-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.10
Rot. Bonds3

About 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid

3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 82811744) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID82811744
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCCC1CCCN1C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C14H16Cl2N2O3/c1-2-9-4-3-5-18(9)14(21)17-12-10(15)6-8(13(19)20)7-11(12)16/h6-7,9H,2-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyZSEPDKUPNPRVCN-UHFFFAOYSA-N
XLogP4.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dichlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990919
N-(2-chloro-4,6-dimethylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990890
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 61207097
4-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190287
5-[(2-ethylpiperidine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157572
3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82832976
N-(4-chlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 3111956
N-(3-acetylphenyl)-2-ethylpyrrolidine-1-carboxamide
CID 61345256
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
CID 82830554
N-(2,6-difluorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990928

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 82811744) is 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid is CCC1CCCN1C(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is ZSEPDKUPNPRVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-2-9-4-3-5-18(9)14(21)17-12-10(15)6-8(13(19)20)7-11(12)16/h6-7,9H,2-5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid?
3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 331.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 82811744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).