methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate

C20H22ClN3O3 — CID 113107978

IUPACmethyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-4-8-18(9-5-16)23-10-12-24(13-11-23)20(26)22-14-15-2-6-17(21)7-3-15/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyMWSDYBFVMLMVFH-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.16
Rot. Bonds4

About methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate

methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate (PubChem CID 113107978) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
PubChem CID113107978
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-19(25)16-4-8-18(9-5-16)23-10-12-24(13-11-23)20(26)22-14-15-2-6-17(21)7-3-15/h2-9H,10-14H2,1H3,(H,22,26)
InChIKeyMWSDYBFVMLMVFH-UHFFFAOYSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108763
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113107969
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113108106
methyl 4-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108908
4-(4-chlorophenyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 47442442
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111242083
4-[4-(benzylcarbamoyl)piperazin-1-yl]benzoic acid
CID 15356133
N-[2-(4-chlorophenyl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989697
4-(4-chlorophenyl)-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 56762086
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate (CID 113107978) is methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
The InChIKey is MWSDYBFVMLMVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-19(25)16-4-8-18(9-5-16)23-10-12-24(13-11-23)20(26)22-14-15-2-6-17(21)7-3-15/h2-9H,10-14H2,1H3,(H,22,26).
What are the key properties of methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate has a molecular weight of 387.87 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113107978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).