3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C29H37N3O2 — CID 42538371

IUPAC3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)cc1
InChIInChI=1S/C29H37N3O2/c1-31(2)28-16-17-32(20-23-8-11-24-6-4-5-7-25(24)18-23)21-26(28)12-15-29(33)30-19-22-9-13-27(34-3)14-10-22/h4-11,13-14,18,26,28H,12,15-17,19-21H2,1-3H3,(H,30,33)/t26-,28+/m0/s1
InChIKeyQDVSYQWCEYPUBT-XTEPFMGCSA-N
MW459.63 g/mol
LogP4.70
Rot. Bonds9

About 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 42538371) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID42538371
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)cc1
InChIInChI=1S/C29H37N3O2/c1-31(2)28-16-17-32(20-23-8-11-24-6-4-5-7-25(24)18-23)21-26(28)12-15-29(33)30-19-22-9-13-27(34-3)14-10-22/h4-11,13-14,18,26,28H,12,15-17,19-21H2,1-3H3,(H,30,33)/t26-,28+/m0/s1
InChIKeyQDVSYQWCEYPUBT-XTEPFMGCSA-N
XLogP4.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
CID 42382097
3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
N-[(4-methoxyphenyl)methyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]propanamide
CID 110838996
N-[2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
CID 133137901
N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)propanamide
CID 109014498
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]propanamide
CID 29084395
N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 56555081
3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 126463369
3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-cyclohexyl-N-methylpropanamide
CID 118755533
(3R,5S)-N-[(4-methoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 56857897
3-[(3S,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 126464264

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 42538371) is 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)cc1.
What is the InChIKey of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is QDVSYQWCEYPUBT-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-31(2)28-16-17-32(20-23-8-11-24-6-4-5-7-25(24)18-23)21-26(28)12-15-29(33)30-19-22-9-13-27(34-3)14-10-22/h4-11,13-14,18,26,28H,12,15-17,19-21H2,1-3H3,(H,30,33)/t26-,28+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 459.63 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 42538371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).