benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

C30H34N2O5 — CID 23600745

IUPACbenzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C30H34N2O5/c1-35-26-14-13-24(27(19-26)36-2)21-31-28(33)20-30(25-11-7-4-8-12-25)15-17-32(18-16-30)29(34)37-22-23-9-5-3-6-10-23/h3-14,19H,15-18,20-22H2,1-2H3,(H,31,33)
InChIKeyMAMVAYUJSPOSFP-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.08
Rot. Bonds9

About benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate

benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600745) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600745
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Namebenzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C30H34N2O5/c1-35-26-14-13-24(27(19-26)36-2)21-31-28(33)20-30(25-11-7-4-8-12-25)15-17-32(18-16-30)29(34)37-22-23-9-5-3-6-10-23/h3-14,19H,15-18,20-22H2,1-2H3,(H,31,33)
InChIKeyMAMVAYUJSPOSFP-UHFFFAOYSA-N
XLogP5.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600714
benzyl 4-[2-[2-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600727
benzyl 4-[2-[methoxy-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 87392921
1-[(E)-but-2-enoyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 23600392
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301
benzyl 4-[2-[(4-anilino-4-oxobut-1-en-2-yl)amino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate;molecular hydrogen
CID 142821438
methyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 5126515
benzyl 4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-4-phenylpiperidine-1-carboxylate
CID 23600701
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
2-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpropanamide
CID 120587952
3-[2-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methylamino]-2-oxoethyl]-3-phenylpyrrolidine-1-carboxylic acid
CID 138503531
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate (CID 23600745) is benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is COc1ccc(CNC(=O)CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is MAMVAYUJSPOSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-35-26-14-13-24(27(19-26)36-2)21-31-28(33)20-30(25-11-7-4-8-12-25)15-17-32(18-16-30)29(34)37-22-23-9-5-3-6-10-23/h3-14,19H,15-18,20-22H2,1-2H3,(H,31,33).
What are the key properties of benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate?
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).