3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide

C20H32ClN3O2 — CID 42382097

IUPAC3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N(C)C
InChIInChI=1S/C20H32ClN3O2/c1-23(2)19-9-11-24(14-16-5-4-6-18(21)13-16)15-17(19)7-8-20(25)22-10-12-26-3/h4-6,13,17,19H,7-12,14-15H2,1-3H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyJFNLUFZZNGEVRH-PKOBYXMFSA-N
MW381.95 g/mol
LogP2.63
Rot. Bonds9

About 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide

3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 42382097) has the molecular formula C20H32ClN3O2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
PubChem CID42382097
Molecular FormulaC20H32ClN3O2
Molecular Weight381.95 g/mol
Exact Mass381.22
IUPAC Name3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N(C)C
InChIInChI=1S/C20H32ClN3O2/c1-23(2)19-9-11-24(14-16-5-4-6-18(21)13-16)15-17(19)7-8-20(25)22-10-12-26-3/h4-6,13,17,19H,7-12,14-15H2,1-3H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyJFNLUFZZNGEVRH-PKOBYXMFSA-N
XLogP2.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 118760371
3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 42538371
3-[[(3S,4R)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 133122833
2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357423
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357447
3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-cyclohexyl-N-methylpropanamide
CID 118755533
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
(3S)-1-benzyl-N-[3-(2-methoxyethylamino)-3-oxopropyl]piperidine-3-carboxamide
CID 95284860
N-(2-methoxyethyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
CID 42532364
3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 56704613

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide (CID 42382097) is 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N(C)C.
What is the InChIKey of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is JFNLUFZZNGEVRH-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H32ClN3O2/c1-23(2)19-9-11-24(14-16-5-4-6-18(21)13-16)15-17(19)7-8-20(25)22-10-12-26-3/h4-6,13,17,19H,7-12,14-15H2,1-3H3,(H,22,25)/t17-,19+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide?
3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 381.95 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 42382097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).