2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid

C22H21N3O3 — CID 69295483

IUPAC2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C22H21N3O3/c26-21(27)18-9-3-4-10-19(18)23-22(28)25-14-12-24(13-15-25)20-11-5-7-16-6-1-2-8-17(16)20/h1-11H,12-15H2,(H,23,28)(H,26,27)
InChIKeyKQIZTLXRRNOJPP-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.89
Rot. Bonds3

About 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid

2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 69295483) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid
PubChem CID69295483
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C22H21N3O3/c26-21(27)18-9-3-4-10-19(18)23-22(28)25-14-12-24(13-15-25)20-11-5-7-16-6-1-2-8-17(16)20/h1-11H,12-15H2,(H,23,28)(H,26,27)
InChIKeyKQIZTLXRRNOJPP-UHFFFAOYSA-N
XLogP3.89
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorophenyl)-N-(7-hydroxynaphthalen-1-yl)piperazine-1-carboxamide
CID 10194004
3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate
CID 2051715
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718
4-formyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3736870
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
2-(1,3-dihydroisoindole-2-carbonylamino)benzoic acid
CID 62230167
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670631
2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
CID 69297209
4-cyclopropyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 51096006
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
methyl 2-[4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111137

Frequently Asked Questions

What is the IUPAC name of 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid (CID 69295483) is 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid is O=C(O)c1ccccc1NC(=O)N1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is KQIZTLXRRNOJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(27)18-9-3-4-10-19(18)23-22(28)25-14-12-24(13-15-25)20-11-5-7-16-6-1-2-8-17(16)20/h1-11H,12-15H2,(H,23,28)(H,26,27).
What are the key properties of 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid?
2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 375.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 69295483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).