(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

C21H34N4O2 — CID 56853685

IUPAC(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccncc2)C1
InChIInChI=1S/C21H34N4O2/c1-2-3-6-23-21(26)20-13-19(15-24-9-11-27-12-10-24)16-25(17-20)14-18-4-7-22-8-5-18/h4-5,7-8,19-20H,2-3,6,9-17H2,1H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyYFMCACADKHFEGQ-WOJBJXKFSA-N
MW374.53 g/mol
LogP1.77
Rot. Bonds8

About (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 56853685) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID56853685
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccncc2)C1
InChIInChI=1S/C21H34N4O2/c1-2-3-6-23-21(26)20-13-19(15-24-9-11-27-12-10-24)16-25(17-20)14-18-4-7-22-8-5-18/h4-5,7-8,19-20H,2-3,6,9-17H2,1H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyYFMCACADKHFEGQ-WOJBJXKFSA-N
XLogP1.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639
(3R,5S)-N-(2-morpholin-4-ylethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856681
N-butyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45204948
(3R,5S)-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 56853617
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
CID 56853910
[(3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 56852374
(3R,5S)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56858217
(3R,5S)-N-[(4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852768
(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-(3-morpholin-4-ylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56853072
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856852
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 86916245
(3R,5R)-N-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56854386

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide (CID 56853685) is (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide is CCCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccncc2)C1.
What is the InChIKey of (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is YFMCACADKHFEGQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-2-3-6-23-21(26)20-13-19(15-24-9-11-27-12-10-24)16-25(17-20)14-18-4-7-22-8-5-18/h4-5,7-8,19-20H,2-3,6,9-17H2,1H3,(H,23,26)/t19-,20-/m1/s1.
What are the key properties of (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56853685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).