4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride

C19H21Cl2N3O3 — CID 134584435

IUPAC4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNC(=O)N2CCNCC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClN3O3.ClH/c20-16-3-1-2-15(10-16)17-12-21-8-9-23(17)19(26)22-11-13-4-6-14(7-5-13)18(24)25;/h1-7,10,17,21H,8-9,11-12H2,(H,22,26)(H,24,25);1H
InChIKeyORCGBBMXHITARH-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.32
Rot. Bonds4

About 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride

4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 134584435) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride
PubChem CID134584435
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNC(=O)N2CCNCC2c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClN3O3.ClH/c20-16-3-1-2-15(10-16)17-12-21-8-9-23(17)19(26)22-11-13-4-6-14(7-5-13)18(24)25;/h1-7,10,17,21H,8-9,11-12H2,(H,22,26)(H,24,25);1H
InChIKeyORCGBBMXHITARH-UHFFFAOYSA-N
XLogP3.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

N-benzyl-2-[2-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 120771028
methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate
CID 154989756
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
1-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
2-[2-(3-chlorophenyl)piperazin-1-yl]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 120771238
[5-[2-(3-chlorophenyl)piperazin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 120803550
5-[2-(3-chlorophenyl)piperazin-1-yl]-N-ethyl-5-oxopentanamide;hydrochloride
CID 120801869
4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-propylbutanamide;hydrochloride
CID 120802257
[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone
CID 166298561
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride (CID 134584435) is 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CNC(=O)N2CCNCC2c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride?
The InChIKey is ORCGBBMXHITARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.ClH/c20-16-3-1-2-15(10-16)17-12-21-8-9-23(17)19(26)22-11-13-4-6-14(7-5-13)18(24)25;/h1-7,10,17,21H,8-9,11-12H2,(H,22,26)(H,24,25);1H.
What are the key properties of 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride?
4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 410.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 134584435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).