(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

C26H35N3O2 — CID 92585893

IUPAC(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCC(CC)C(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C26H35N3O2/c1-5-21(6-2)24(30)29-16-8-13-26(19-29,25(31)28(3)4)18-20-9-7-10-23(17-20)22-11-14-27-15-12-22/h7,9-12,14-15,17,21H,5-6,8,13,16,18-19H2,1-4H3/t26-/m0/s1
InChIKeyNVMDAYSNZMCZBB-SANMLTNESA-N
MW421.59 g/mol
LogP4.42
Rot. Bonds7

About (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92585893) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92585893
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCC(CC)C(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1
InChIInChI=1S/C26H35N3O2/c1-5-21(6-2)24(30)29-16-8-13-26(19-29,25(31)28(3)4)18-20-9-7-10-23(17-20)22-11-14-27-15-12-22/h7,9-12,14-15,17,21H,5-6,8,13,16,18-19H2,1-4H3/t26-/m0/s1
InChIKeyNVMDAYSNZMCZBB-SANMLTNESA-N
XLogP4.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585891
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585889
(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92578906
(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92604924
(3R)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605015
(3S)-N,N-dimethyl-1-(pyridine-3-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92605016
1-butanoyl-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229625
N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110243400
(3S)-N,N-dimethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92560568
(3R)-1-(2-methoxyacetyl)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851011
N,N-dimethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 110243390
N,N-dimethyl-1-(2-methylcyclopropanecarbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232194

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide (CID 92585893) is (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is CCC(CC)C(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)N(C)C)C1.
What is the InChIKey of (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is NVMDAYSNZMCZBB-SANMLTNESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-21(6-2)24(30)29-16-8-13-26(19-29,25(31)28(3)4)18-20-9-7-10-23(17-20)22-11-14-27-15-12-22/h7,9-12,14-15,17,21H,5-6,8,13,16,18-19H2,1-4H3/t26-/m0/s1.
What are the key properties of (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-ethylbutanoyl)-N,N-dimethyl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92585893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).