methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate

C32H38N2O5 — CID 70668649

IUPACmethyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
SMILESCCCCOc1ccc(OCC2CCN(C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC
InChIInChI=1S/C32H38N2O5/c1-4-5-19-38-30-14-12-26(39-22-23-15-17-34(2)18-16-23)21-28(30)31(35)33-29-20-25(24-9-7-6-8-10-24)11-13-27(29)32(36)37-3/h6-14,20-21,23H,4-5,15-19,22H2,1-3H3,(H,33,35)
InChIKeyKHHVDOIGOXLBJL-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.29
Rot. Bonds11

About methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate

methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate (PubChem CID 70668649) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
PubChem CID70668649
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Namemethyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
SMILESCCCCOc1ccc(OCC2CCN(C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC
InChIInChI=1S/C32H38N2O5/c1-4-5-19-38-30-14-12-26(39-22-23-15-17-34(2)18-16-23)21-28(30)31(35)33-29-20-25(24-9-7-6-8-10-24)11-13-27(29)32(36)37-3/h6-14,20-21,23H,4-5,15-19,22H2,1-3H3,(H,33,35)
InChIKeyKHHVDOIGOXLBJL-UHFFFAOYSA-N
XLogP6.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate with MolForge

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Related Compounds

2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 70857388
4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 70857417
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 174641134
methyl 2-(butoxymethylamino)-4-phenylbenzoate
CID 146601065
methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 58508939
2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
CID 87227391
tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
CID 66990856
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
2-(cyclopropylmethoxy)-4-phenylbenzoic acid
CID 162369991
2-[[2-hydroxy-5-(1-methylpiperidin-4-yl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508448

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate?
The IUPAC name of methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate (CID 70668649) is methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate is CCCCOc1ccc(OCC2CCN(C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate?
The InChIKey is KHHVDOIGOXLBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-4-5-19-38-30-14-12-26(39-22-23-15-17-34(2)18-16-23)21-28(30)31(35)33-29-20-25(24-9-7-6-8-10-24)11-13-27(29)32(36)37-3/h6-14,20-21,23H,4-5,15-19,22H2,1-3H3,(H,33,35).
What are the key properties of methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate?
methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate has a molecular weight of 530.67 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 70668649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).