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

C25H32N2O4 — CID 94082877

IUPAC(3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1cc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)ccc1OC
InChIInChI=1S/C25H32N2O4/c1-5-31-23-14-19(8-9-22(23)30-4)15-26-24(28)20-7-6-10-27(16-20)25(29)21-12-17(2)11-18(3)13-21/h8-9,11-14,20H,5-7,10,15-16H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyQGRAIAKYGXFMOU-FQEVSTJZSA-N
MW424.54 g/mol
LogP3.88
Rot. Bonds7

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

(3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 94082877) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID94082877
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1cc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)ccc1OC
InChIInChI=1S/C25H32N2O4/c1-5-31-23-14-19(8-9-22(23)30-4)15-26-24(28)20-7-6-10-27(16-20)25(29)21-12-17(2)11-18(3)13-21/h8-9,11-14,20H,5-7,10,15-16H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyQGRAIAKYGXFMOU-FQEVSTJZSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3,5-dimethylbenzoyl)-N-[(3,4,5-triethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082756
(3R)-1-(3,5-dimethylbenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082808
1-(3,5-dimethylbenzoyl)-N-[(3-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 55794251
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94029737
N-[(3,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 55792149
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
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-[(3,4-diethoxyphenyl)methyl]-1-methylpiperidine-3-carboxamide
CID 95396834
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
(3R)-N-[(4-methoxyphenyl)methyl]-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 94082533
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide (CID 94082877) is (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide is CCOc1cc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)ccc1OC.
What is the InChIKey of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is QGRAIAKYGXFMOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-31-23-14-19(8-9-22(23)30-4)15-26-24(28)20-7-6-10-27(16-20)25(29)21-12-17(2)11-18(3)13-21/h8-9,11-14,20H,5-7,10,15-16H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 424.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dimethylbenzoyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 94082877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).