(3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide

C28H38N2O5 — CID 94082756

IUPAC(3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1cc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C28H38N2O5/c1-6-33-24-15-21(16-25(34-7-2)26(24)35-8-3)17-29-27(31)22-10-9-11-30(18-22)28(32)23-13-19(4)12-20(5)14-23/h12-16,22H,6-11,17-18H2,1-5H3,(H,29,31)/t22-/m0/s1
InChIKeyXGWSZSZEZXVPQY-QFIPXVFZSA-N
MW482.62 g/mol
LogP4.67
Rot. Bonds10

About (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94082756) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID94082756
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name(3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1cc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C28H38N2O5/c1-6-33-24-15-21(16-25(34-7-2)26(24)35-8-3)17-29-27(31)22-10-9-11-30(18-22)28(32)23-13-19(4)12-20(5)14-23/h12-16,22H,6-11,17-18H2,1-5H3,(H,29,31)/t22-/m0/s1
InChIKeyXGWSZSZEZXVPQY-QFIPXVFZSA-N
XLogP4.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082877
1-(3,5-dimethylbenzoyl)-N-[(3-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 55794251
N-[(3,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 55792149
(3R)-1-(3,5-dimethylbenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082808
1-(3,5-dimethylbenzoyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 47048010
1-(3,5-dimethylbenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46488775
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94029737
1-(3,5-dimethylbenzoyl)-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119500647
(3S)-1-(3,5-dimethylbenzoyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 51959451
(3R)-N-cyclooctyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082784
(3R)-1-(3,5-dimethylbenzoyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 94010780

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide (CID 94082756) is (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide is CCOc1cc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC.
What is the InChIKey of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is XGWSZSZEZXVPQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-6-33-24-15-21(16-25(34-7-2)26(24)35-8-3)17-29-27(31)22-10-9-11-30(18-22)28(32)23-13-19(4)12-20(5)14-23/h12-16,22H,6-11,17-18H2,1-5H3,(H,29,31)/t22-/m0/s1.
What are the key properties of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 482.62 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94082756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).