4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride

C13H19ClN2O3 — CID 163333032

IUPAC4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
SMILESCN(C)CCCNC(=O)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-15(2)9-3-8-14-12(16)10-4-6-11(7-5-10)13(17)18;/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18);1H
InChIKeyPGHDVPDYOZYEIO-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.49
Rot. Bonds6

About 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride

4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride (PubChem CID 163333032) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
PubChem CID163333032
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
SMILESCN(C)CCCNC(=O)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-15(2)9-3-8-14-12(16)10-4-6-11(7-5-10)13(17)18;/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18);1H
InChIKeyPGHDVPDYOZYEIO-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 3978888
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)benzamide
CID 162362191
N-[3-(dimethylamino)propyl]pyridine-4-carboxamide;hydrochloride
CID 110755338
N-[3-(dimethylamino)propyl]-4-(2-methylpropyl)benzamide
CID 110761239
N-[3-(dimethylamino)propyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109045940
4-(difluoromethoxy)-N-[3-(dimethylamino)propyl]benzamide
CID 14959961
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
CID 131885807
CID 131885807
4-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115013
N-[3-(dimethylamino)propyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045407

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride (CID 163333032) is 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride is CN(C)CCCNC(=O)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride?
The InChIKey is PGHDVPDYOZYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-15(2)9-3-8-14-12(16)10-4-6-11(7-5-10)13(17)18;/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18);1H.
What are the key properties of 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride?
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 163333032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).