methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate

C20H22ClN3O3 — CID 154989756

IUPACmethyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)N2CCNCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-4-2-14(3-5-16)12-23-20(26)24-11-10-22-13-18(24)15-6-8-17(21)9-7-15/h2-9,18,22H,10-13H2,1H3,(H,23,26)
InChIKeyUTXUJOAWJAXREM-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.98
Rot. Bonds4

About methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate

methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate (PubChem CID 154989756) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate
PubChem CID154989756
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)N2CCNCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-4-2-14(3-5-16)12-23-20(26)24-11-10-22-13-18(24)15-6-8-17(21)9-7-15/h2-9,18,22H,10-13H2,1H3,(H,23,26)
InChIKeyUTXUJOAWJAXREM-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride
CID 134584435
methyl 3-fluoro-4-[[(2-phenylpiperazine-1-carbonyl)amino]methyl]benzoate;hydrochloride
CID 154989678
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
methyl 4-[[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 51855981
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
2-(4-chlorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carboxamide
CID 112834890
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120740508
4-[2-(4-ethylphenyl)piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 120740417
methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
CID 120767725
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate (CID 154989756) is methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)N2CCNCC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate?
The InChIKey is UTXUJOAWJAXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-19(25)16-4-2-14(3-5-16)12-23-20(26)24-11-10-22-13-18(24)15-6-8-17(21)9-7-15/h2-9,18,22H,10-13H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate?
methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate has a molecular weight of 387.87 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(4-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 154989756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).