(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide

C28H34N2O4 — CID 52503577

IUPAC(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESC#CCOc1ccc(CCNC(=O)[C@@H]2CCC(=O)N(CCCC)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H34N2O4/c1-4-6-19-30-26(31)16-15-25(27(30)22-9-13-23(33-3)14-10-22)28(32)29-18-17-21-7-11-24(12-8-21)34-20-5-2/h2,7-14,25,27H,4,6,15-20H2,1,3H3,(H,29,32)/t25-,27-/m1/s1
InChIKeyZHMZIIUJUWQENI-XNMGPUDCSA-N
MW462.59 g/mol
LogP4.15
Rot. Bonds11

About (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide

(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 52503577) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID52503577
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESC#CCOc1ccc(CCNC(=O)[C@@H]2CCC(=O)N(CCCC)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H34N2O4/c1-4-6-19-30-26(31)16-15-25(27(30)22-9-13-23(33-3)14-10-22)28(32)29-18-17-21-7-11-24(12-8-21)34-20-5-2/h2,7-14,25,27H,4,6,15-20H2,1,3H3,(H,29,32)/t25-,27-/m1/s1
InChIKeyZHMZIIUJUWQENI-XNMGPUDCSA-N
XLogP4.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593
N-(4-acetylphenyl)-1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42886695
(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41183129
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 25440568
N-[2-(4-fluorophenyl)ethyl]-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42989394
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-prop-2-ynylpiperidine-3-carboxamide
CID 30535404
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
CID 40712321
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
1-butyl-N-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24517524
1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 42919657
1-butyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55660041

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide (CID 52503577) is (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide is C#CCOc1ccc(CCNC(=O)[C@@H]2CCC(=O)N(CCCC)[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is ZHMZIIUJUWQENI-XNMGPUDCSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-4-6-19-30-26(31)16-15-25(27(30)22-9-13-23(33-3)14-10-22)28(32)29-18-17-21-7-11-24(12-8-21)34-20-5-2/h2,7-14,25,27H,4,6,15-20H2,1,3H3,(H,29,32)/t25-,27-/m1/s1.
What are the key properties of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide?
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 52503577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).