(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

C24H39N3O3 — CID 56858639

IUPAC(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C24H39N3O3/c1-4-5-10-25-24(28)21-13-20(16-26-11-6-7-12-26)17-27(18-21)15-19-8-9-22(29-2)23(14-19)30-3/h8-9,14,20-21H,4-7,10-13,15-18H2,1-3H3,(H,25,28)/t20-,21-/m1/s1
InChIKeyGLOYNHSUVXUKNO-NHCUHLMSSA-N
MW417.59 g/mol
LogP3.15
Rot. Bonds10

About (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide (PubChem CID 56858639) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
PubChem CID56858639
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C24H39N3O3/c1-4-5-10-25-24(28)21-13-20(16-26-11-6-7-12-26)17-27(18-21)15-19-8-9-22(29-2)23(14-19)30-3/h8-9,14,20-21H,4-7,10-13,15-18H2,1-3H3,(H,25,28)/t20-,21-/m1/s1
InChIKeyGLOYNHSUVXUKNO-NHCUHLMSSA-N
XLogP3.15
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.15
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-[(2-methoxyphenyl)methyl]-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56856735
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3R,5R)-N-(2-hydroxyethyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56854386
N-[3-(3,4-dimethoxyphenyl)propyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46765225
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56853304
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56857708
(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 131942805
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56855950
(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857897
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
N-(2-aminoethyl)-1-[(3-methoxy-4-methylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 120837238
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-N-[(3,5-dimethylphenyl)methyl]-5-N-(4-fluorophenyl)piperidine-3,5-dicarboxamide
CID 56859180

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide (CID 56858639) is (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide is CCCCNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide?
The InChIKey is GLOYNHSUVXUKNO-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-4-5-10-25-24(28)21-13-20(16-26-11-6-7-12-26)17-27(18-21)15-19-8-9-22(29-2)23(14-19)30-3/h8-9,14,20-21H,4-7,10-13,15-18H2,1-3H3,(H,25,28)/t20-,21-/m1/s1.
What are the key properties of (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide?
(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide has a molecular weight of 417.59 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56858639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).