ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate

C39H50N4O7 — CID 54543454

IUPACethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)NC2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(OC)c(OC)c3)CC2)CCO1
InChIInChI=1S/C39H50N4O7/c1-5-49-37(45)35-28-43(24-25-50-35)38(46)40-39(32-14-10-7-11-15-32)19-22-42(23-20-39)21-18-31(30-16-17-33(47-3)34(26-30)48-4)27-41(2)36(44)29-12-8-6-9-13-29/h6-17,26,31,35H,5,18-25,27-28H2,1-4H3,(H,40,46)
InChIKeyZEWNVQZCBALXCN-UHFFFAOYSA-N
MW686.85 g/mol
LogP4.91
Rot. Bonds13

About ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate

ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate (PubChem CID 54543454) has the molecular formula C39H50N4O7 and a molecular weight of 686.85 g/mol. Its IUPAC name is ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
PubChem CID54543454
Molecular FormulaC39H50N4O7
Molecular Weight686.85 g/mol
Exact Mass686.37
IUPAC Nameethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)NC2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(OC)c(OC)c3)CC2)CCO1
InChIInChI=1S/C39H50N4O7/c1-5-49-37(45)35-28-43(24-25-50-35)38(46)40-39(32-14-10-7-11-15-32)19-22-42(23-20-39)21-18-31(30-16-17-33(47-3)34(26-30)48-4)27-41(2)36(44)29-12-8-6-9-13-29/h6-17,26,31,35H,5,18-25,27-28H2,1-4H3,(H,40,46)
InChIKeyZEWNVQZCBALXCN-UHFFFAOYSA-N
XLogP4.91
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
CID 70213209
ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
CID 70204443
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
N-[2-(3,4-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54549510
N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
CID 18354489
N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029122
N-[2-(3,4-dichlorophenyl)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 19029155
N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 20703645
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
CID 15296471
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950
N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029117
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
The IUPAC name of ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate (CID 54543454) is ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
The canonical SMILES for ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate is CCOC(=O)C1CN(C(=O)NC2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(OC)c(OC)c3)CC2)CCO1.
What is the InChIKey of ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
The InChIKey is ZEWNVQZCBALXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O7/c1-5-49-37(45)35-28-43(24-25-50-35)38(46)40-39(32-14-10-7-11-15-32)19-22-42(23-20-39)21-18-31(30-16-17-33(47-3)34(26-30)48-4)27-41(2)36(44)29-12-8-6-9-13-29/h6-17,26,31,35H,5,18-25,27-28H2,1-4H3,(H,40,46).
What are the key properties of ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate has a molecular weight of 686.85 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate is sourced from PubChem (CID 54543454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).