methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate

C31H34ClN3O6 — CID 46109216

IUPACmethyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)Nc3cccc(C(=O)OC)c3C)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H34ClN3O6/c1-21-26(30(37)40-3)5-4-6-27(21)33-31(38)35-17-15-34(16-18-35)19-28(23-11-13-25(32)14-12-23)41-20-22-7-9-24(10-8-22)29(36)39-2/h4-14,28H,15-20H2,1-3H3,(H,33,38)
InChIKeyFRLDISFIGKGDAW-UHFFFAOYSA-N
MW580.08 g/mol
LogP5.33
Rot. Bonds9

About methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate

methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate (PubChem CID 46109216) has the molecular formula C31H34ClN3O6 and a molecular weight of 580.08 g/mol. Its IUPAC name is methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate
PubChem CID46109216
Molecular FormulaC31H34ClN3O6
Molecular Weight580.08 g/mol
Exact Mass579.21
IUPAC Namemethyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)Nc3cccc(C(=O)OC)c3C)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H34ClN3O6/c1-21-26(30(37)40-3)5-4-6-27(21)33-31(38)35-17-15-34(16-18-35)19-28(23-11-13-25(32)14-12-23)41-20-22-7-9-24(10-8-22)29(36)39-2/h4-14,28H,15-20H2,1-3H3,(H,33,38)
InChIKeyFRLDISFIGKGDAW-UHFFFAOYSA-N
XLogP5.33
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate with MolForge

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Related Compounds

methyl 2-[[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]benzoate
CID 98159469
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772092
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 98402504
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091173
methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772164
4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 98403117
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 46092535
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 98402858

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate (CID 46109216) is methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate is COC(=O)c1ccc(COC(CN2CCN(C(=O)Nc3cccc(C(=O)OC)c3C)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate?
The InChIKey is FRLDISFIGKGDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O6/c1-21-26(30(37)40-3)5-4-6-27(21)33-31(38)35-17-15-34(16-18-35)19-28(23-11-13-25(32)14-12-23)41-20-22-7-9-24(10-8-22)29(36)39-2/h4-14,28H,15-20H2,1-3H3,(H,33,38).
What are the key properties of methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate?
methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate has a molecular weight of 580.08 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 46109216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).