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

C20H22ClN3O3 — CID 1245050

IUPACethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-2-27-19(25)15-7-9-16(10-8-15)22-20(26)24-13-11-23(12-14-24)18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeyIZKNHVGUQCCOEE-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.87
Rot. Bonds4

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

ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 1245050) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID1245050
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Nameethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-2-27-19(25)15-7-9-16(10-8-15)22-20(26)24-13-11-23(12-14-24)18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,26)
InChIKeyIZKNHVGUQCCOEE-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3363290
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
methyl 4-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111065
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
CID 3797605
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
ethyl 2-[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113111246

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate (CID 1245050) is ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is IZKNHVGUQCCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-27-19(25)15-7-9-16(10-8-15)22-20(26)24-13-11-23(12-14-24)18-6-4-3-5-17(18)21/h3-10H,2,11-14H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 387.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 1245050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).