3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide

C26H35N3O2 — CID 126464264

IUPAC3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-31-24-12-10-23(11-13-24)27-26(30)14-9-22-20-28(19-21-7-3-2-4-8-21)18-15-25(22)29-16-5-6-17-29/h2-4,7-8,10-13,22,25H,5-6,9,14-20H2,1H3,(H,27,30)/t22-,25+/m0/s1
InChIKeyYKGDACGXHXRKIM-WIOPSUGQSA-N
MW421.58 g/mol
LogP4.40
Rot. Bonds8

About 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide

3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 126464264) has the molecular formula C26H35N3O2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID126464264
Molecular FormulaC26H35N3O2
Molecular Weight421.58 g/mol
Exact Mass421.27
IUPAC Name3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-31-24-12-10-23(11-13-24)27-26(30)14-9-22-20-28(19-21-7-3-2-4-8-21)18-15-25(22)29-16-5-6-17-29/h2-4,7-8,10-13,22,25H,5-6,9,14-20H2,1H3,(H,27,30)/t22-,25+/m0/s1
InChIKeyYKGDACGXHXRKIM-WIOPSUGQSA-N
XLogP4.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-ethyl-4-piperidin-1-ylpiperidine
CID 134324909
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
N-[2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
CID 133137901
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propan-1-one
CID 29153972
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
2-[4-(1-benzyl-2-oxoazepan-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 110268457
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
CID 29084395
N-[4-[[(3S,4S)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl]phenyl]acetamide
CID 133133229
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-(3-fluorophenyl)propanamide
CID 29216229
3-[(3S,4R)-1-benzyl-4-morpholin-4-ylpiperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 28739752

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 126464264) is 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCCC2)cc1.
What is the InChIKey of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is YKGDACGXHXRKIM-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-31-24-12-10-23(11-13-24)27-26(30)14-9-22-20-28(19-21-7-3-2-4-8-21)18-15-25(22)29-16-5-6-17-29/h2-4,7-8,10-13,22,25H,5-6,9,14-20H2,1H3,(H,27,30)/t22-,25+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide?
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 421.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 126464264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).