N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate

C46H63N5O8 — CID 160836176

IUPACN-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCN(C(=O)C1CCCN(C(=O)OC)C1)c1ccccc1.CCN(C(=O)C1CCCN(CCc2ccccc2)C1)c1ccccc1.COC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H28N2O.C16H22N2O3.C8H13NO4/c1-2-24(21-13-7-4-8-14-21)22(25)20-12-9-16-23(18-20)17-15-19-10-5-3-6-11-19;1-3-18(14-9-5-4-6-10-14)15(19)13-8-7-11-17(12-13)16(20)21-2;1-13-8(12)9-4-2-3-6(5-9)7(10)11/h3-8,10-11,13-14,20H,2,9,12,15-18H2,1H3;4-6,9-10,13H,3,7-8,11-12H2,1-2H3;6H,2-5H2,1H3,(H,10,11)
InChIKeySHKYZOPOGJWJJW-UHFFFAOYSA-N
MW814.04 g/mol
LogP7.06
Rot. Bonds10

About N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate

N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 160836176) has the molecular formula C46H63N5O8 and a molecular weight of 814.04 g/mol. Its IUPAC name is N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameN-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID160836176
Molecular FormulaC46H63N5O8
Molecular Weight814.04 g/mol
Exact Mass813.47
IUPAC NameN-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate
SMILESCCN(C(=O)C1CCCN(C(=O)OC)C1)c1ccccc1.CCN(C(=O)C1CCCN(CCc2ccccc2)C1)c1ccccc1.COC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H28N2O.C16H22N2O3.C8H13NO4/c1-2-24(21-13-7-4-8-14-21)22(25)20-12-9-16-23(18-20)17-15-19-10-5-3-6-11-19;1-3-18(14-9-5-4-6-10-14)15(19)13-8-7-11-17(12-13)16(20)21-2;1-13-8(12)9-4-2-3-6(5-9)7(10)11/h3-8,10-11,13-14,20H,2,9,12,15-18H2,1H3;4-6,9-10,13H,3,7-8,11-12H2,1-2H3;6H,2-5H2,1H3,(H,10,11)
InChIKeySHKYZOPOGJWJJW-UHFFFAOYSA-N
XLogP7.06
TPSA140.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.04
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[ethyl(phenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318507
(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 93048464
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
N-ethyl-N-phenylcyclohexanecarboxamide
CID 3884538
N-ethyl-1-(furan-3-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 43054894
(3S)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 782930
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
N-ethyl-N-phenylcyclobutanecarboxamide
CID 39946342
(3R)-1-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 39432909
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate (CID 160836176) is N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate is CCN(C(=O)C1CCCN(C(=O)OC)C1)c1ccccc1.CCN(C(=O)C1CCCN(CCc2ccccc2)C1)c1ccccc1.COC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is SHKYZOPOGJWJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O.C16H22N2O3.C8H13NO4/c1-2-24(21-13-7-4-8-14-21)22(25)20-12-9-16-23(18-20)17-15-19-10-5-3-6-11-19;1-3-18(14-9-5-4-6-10-14)15(19)13-8-7-11-17(12-13)16(20)21-2;1-13-8(12)9-4-2-3-6(5-9)7(10)11/h3-8,10-11,13-14,20H,2,9,12,15-18H2,1H3;4-6,9-10,13H,3,7-8,11-12H2,1-2H3;6H,2-5H2,1H3,(H,10,11).
What are the key properties of N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate?
N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 814.04 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-1-(2-phenylethyl)piperidine-3-carboxamide;1-methoxycarbonylpiperidine-3-carboxylic acid;methyl 3-[ethyl(phenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 160836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).