[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone

C32H47N3O — CID 91403296

IUPAC[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
SMILESCCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1CNCC1(C)CCNCc1cccc(C)c1
InChIInChI=1S/C32H47N3O/c1-5-26(6-2)30-20-28(27-13-8-7-9-14-27)15-18-35(30)31(36)29-22-34-23-32(29,4)16-17-33-21-25-12-10-11-24(3)19-25/h7-14,19,26,28-30,33-34H,5-6,15-18,20-23H2,1-4H3
InChIKeyJHWXQKZVRFSDMT-UHFFFAOYSA-N
MW489.75 g/mol
LogP5.91
Rot. Bonds10

About [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone

[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone (PubChem CID 91403296) has the molecular formula C32H47N3O and a molecular weight of 489.75 g/mol. Its IUPAC name is [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
PubChem CID91403296
Molecular FormulaC32H47N3O
Molecular Weight489.75 g/mol
Exact Mass489.37
IUPAC Name[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
SMILESCCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1CNCC1(C)CCNCc1cccc(C)c1
InChIInChI=1S/C32H47N3O/c1-5-26(6-2)30-20-28(27-13-8-7-9-14-27)15-18-35(30)31(36)29-22-34-23-32(29,4)16-17-33-21-25-12-10-11-24(3)19-25/h7-14,19,26,28-30,33-34H,5-6,15-18,20-23H2,1-4H3
InChIKeyJHWXQKZVRFSDMT-UHFFFAOYSA-N
XLogP5.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 90752911
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-[1,3]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123515278
[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 58549142
[(3'S,4R)-8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160662714
[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
CID 58549707
[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160854106
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819578
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
N-cyclopentyl-3-[(3-methylphenyl)methylamino]propanamide
CID 109013435
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819688
(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892840
methyl N-[2-chloro-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate
CID 76819622

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone (CID 91403296) is [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone is CCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1CNCC1(C)CCNCc1cccc(C)c1.
What is the InChIKey of [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The InChIKey is JHWXQKZVRFSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O/c1-5-26(6-2)30-20-28(27-13-8-7-9-14-27)15-18-35(30)31(36)29-22-34-23-32(29,4)16-17-33-21-25-12-10-11-24(3)19-25/h7-14,19,26,28-30,33-34H,5-6,15-18,20-23H2,1-4H3.
What are the key properties of [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone has a molecular weight of 489.75 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 91403296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).