methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate

C35H36N2O5 — CID 174641134

IUPACmethyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
SMILESCCON1CCC(c2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)OC)c2)CC1
InChIInChI=1S/C35H36N2O5/c1-3-42-37-20-18-27(19-21-37)28-15-17-33(41-24-25-10-6-4-7-11-25)31(22-28)34(38)36-32-23-29(26-12-8-5-9-13-26)14-16-30(32)35(39)40-2/h4-17,22-23,27H,3,18-21,24H2,1-2H3,(H,36,38)
InChIKeyIVYNWXNPFQAEHI-UHFFFAOYSA-N
MW564.68 g/mol
LogP7.10
Rot. Bonds10

About methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate

methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate (PubChem CID 174641134) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
PubChem CID174641134
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Namemethyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
SMILESCCON1CCC(c2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)OC)c2)CC1
InChIInChI=1S/C35H36N2O5/c1-3-42-37-20-18-27(19-21-37)28-15-17-33(41-24-25-10-6-4-7-11-25)31(22-28)34(38)36-32-23-29(26-12-8-5-9-13-26)14-16-30(32)35(39)40-2/h4-17,22-23,27H,3,18-21,24H2,1-2H3,(H,36,38)
InChIKeyIVYNWXNPFQAEHI-UHFFFAOYSA-N
XLogP7.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate with MolForge

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Related Compounds

2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
bromo 4-methyl-2-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoate
CID 174628031
4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
CID 70668649
2-[[2-hydroxy-5-(1-methylpiperidin-4-yl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508448
methyl 2-[[2-hydroxy-5-(1-methylpiperidin-4-yl)benzoyl]amino]-4-(3-methoxyphenyl)benzoate
CID 58508582
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
2-bromo-4-methyl-3-[(2-phenylmethoxy-5-piperidin-4-ylbenzoyl)amino]benzoic acid
CID 150388354
tert-butyl 2-[(5-cyclohexyl-2-hydroxybenzoyl)amino]-4-phenylbenzoate
CID 58508599
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
methyl 2-phenylmethoxy-5-(4-propylmorpholin-2-yl)benzoate
CID 57440694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The IUPAC name of methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate (CID 174641134) is methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate is CCON1CCC(c2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)OC)c2)CC1.
What is the InChIKey of methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The InChIKey is IVYNWXNPFQAEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-3-42-37-20-18-27(19-21-37)28-15-17-33(41-24-25-10-6-4-7-11-25)31(22-28)34(38)36-32-23-29(26-12-8-5-9-13-26)14-16-30(32)35(39)40-2/h4-17,22-23,27H,3,18-21,24H2,1-2H3,(H,36,38).
What are the key properties of methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate has a molecular weight of 564.68 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 174641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).