(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

C28H39N3O2 — CID 56856852

IUPAC(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(CCc3ccccc3)C2)c1
InChIInChI=1S/C28H39N3O2/c1-22-14-23(2)16-25(15-22)18-29-28(32)27-17-26(19-30-10-12-33-13-11-30)20-31(21-27)9-8-24-6-4-3-5-7-24/h3-7,14-16,26-27H,8-13,17-21H2,1-2H3,(H,29,32)/t26-,27-/m1/s1
InChIKeyATBHPOXBJWJFDJ-KAYWLYCHSA-N
MW449.64 g/mol
LogP3.43
Rot. Bonds8

About (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 56856852) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID56856852
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
SMILESCc1cc(C)cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(CCc3ccccc3)C2)c1
InChIInChI=1S/C28H39N3O2/c1-22-14-23(2)16-25(15-22)18-29-28(32)27-17-26(19-30-10-12-33-13-11-30)20-31(21-27)9-8-24-6-4-3-5-7-24/h3-7,14-16,26-27H,8-13,17-21H2,1-2H3,(H,29,32)/t26-,27-/m1/s1
InChIKeyATBHPOXBJWJFDJ-KAYWLYCHSA-N
XLogP3.43
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3R,5S)-N-[(4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56852768
(3R,5S)-N-(2-morpholin-4-ylethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56856681
(3R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56858838
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
CID 56853910
(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56860695
(3R,5S)-N-cyclopropyl-5-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 56859153
(3R,5S)-5-[(6-methyl-3-pyridinyl)oxymethyl]-1-(2-phenylethyl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 56858161
(3R,5S)-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 56853617
1-benzyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917296
(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857897
(3S,5R)-3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
CID 56853967
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide (CID 56856852) is (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide is Cc1cc(C)cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(CCc3ccccc3)C2)c1.
What is the InChIKey of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is ATBHPOXBJWJFDJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-22-14-23(2)16-25(15-22)18-29-28(32)27-17-26(19-30-10-12-33-13-11-30)20-31(21-27)9-8-24-6-4-3-5-7-24/h3-7,14-16,26-27H,8-13,17-21H2,1-2H3,(H,29,32)/t26-,27-/m1/s1.
What are the key properties of (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide?
(3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56856852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).