benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

C30H34N2O5 — CID 87392921

IUPACbenzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(CN(OC)C(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C30H34N2O5/c1-35-27-15-13-24(14-16-27)22-32(36-2)28(33)21-30(26-11-7-4-8-12-26)17-19-31(20-18-30)29(34)37-23-25-9-5-3-6-10-25/h3-16H,17-23H2,1-2H3
InChIKeyZIVITVWBJLEFLM-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.35
Rot. Bonds9

About benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 87392921) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID87392921
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Namebenzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(CN(OC)C(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C30H34N2O5/c1-35-27-15-13-24(14-16-27)22-32(36-2)28(33)21-30(26-11-7-4-8-12-26)17-19-31(20-18-30)29(34)37-23-25-9-5-3-6-10-25/h3-16H,17-23H2,1-2H3
InChIKeyZIVITVWBJLEFLM-UHFFFAOYSA-N
XLogP5.35
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 4-[(4-methoxyphenyl)methyl]-4-(trideuteriomethyl)piperazin-4-ium-1-carboxylate
CID 164745387
benzyl 3-(4-methoxyphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 101123268
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
CID 142821438
benzyl 4-(4-methoxyphenyl)sulfanyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746790
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600714
benzyl 4-(4-methoxyphenyl)sulfonyl-4-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]piperidine-1-carboxylate
CID 139746782
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 87392921) is benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is COc1ccc(CN(OC)C(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is ZIVITVWBJLEFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-35-27-15-13-24(14-16-27)22-32(36-2)28(33)21-30(26-11-7-4-8-12-26)17-19-31(20-18-30)29(34)37-23-25-9-5-3-6-10-25/h3-16H,17-23H2,1-2H3.
What are the key properties of benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 87392921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).