methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate

C20H22ClN3O4 — CID 55740855

IUPACmethyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCN(c3ccccc3OC)CC2)ccc1Cl
InChIInChI=1S/C20H22ClN3O4/c1-27-18-6-4-3-5-17(18)23-9-11-24(12-10-23)20(26)22-14-7-8-16(21)15(13-14)19(25)28-2/h3-8,13H,9-12H2,1-2H3,(H,22,26)
InChIKeyJSUWDEICRRNUML-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.49
Rot. Bonds4

About methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate

methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 55740855) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID55740855
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Namemethyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCN(c3ccccc3OC)CC2)ccc1Cl
InChIInChI=1S/C20H22ClN3O4/c1-27-18-6-4-3-5-17(18)23-9-11-24(12-10-23)20(26)22-14-7-8-16(21)15(13-14)19(25)28-2/h3-8,13H,9-12H2,1-2H3,(H,22,26)
InChIKeyJSUWDEICRRNUML-UHFFFAOYSA-N
XLogP3.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 55696657
N-(3-chloro-4-methoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113423
N-(3-bromo-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 78874638
N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17249760
N-(3-iodophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3347580
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113008
methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113586
N-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 2210416
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
N-(3-chloro-4-fluorophenyl)-4-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 113113341
4-(5-chloro-2-methoxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113441

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate (CID 55740855) is methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)N2CCN(c3ccccc3OC)CC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is JSUWDEICRRNUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-27-18-6-4-3-5-17(18)23-9-11-24(12-10-23)20(26)22-14-7-8-16(21)15(13-14)19(25)28-2/h3-8,13H,9-12H2,1-2H3,(H,22,26).
What are the key properties of methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 403.87 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[4-(2-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 55740855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).