(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide

C24H32N2O2 — CID 99788018

IUPAC(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide
SMILESCc1ccccc1[C@@H](C)CC(=O)N(C)C[C@]1(O)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H32N2O2/c1-19-9-7-8-12-22(19)20(2)15-23(27)25(3)17-24(28)13-14-26(18-24)16-21-10-5-4-6-11-21/h4-12,20,28H,13-18H2,1-3H3/t20-,24+/m0/s1
InChIKeyYNHIWKAFMOWFJI-GBXCKJPGSA-N
MW380.53 g/mol
LogP3.58
Rot. Bonds7

About (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide

(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide (PubChem CID 99788018) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide
PubChem CID99788018
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide
SMILESCc1ccccc1[C@@H](C)CC(=O)N(C)C[C@]1(O)CCN(Cc2ccccc2)C1
InChIInChI=1S/C24H32N2O2/c1-19-9-7-8-12-22(19)20(2)15-23(27)25(3)17-24(28)13-14-26(18-24)16-21-10-5-4-6-11-21/h4-12,20,28H,13-18H2,1-3H3/t20-,24+/m0/s1
InChIKeyYNHIWKAFMOWFJI-GBXCKJPGSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide
CID 99788008
1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-1-methyl-3-(2-morpholin-4-ylpropyl)urea
CID 138044335
N-[2-[[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylcarbamoyl]amino]ethyl]-2-phenoxyacetamide
CID 154863252
1-benzyl-3-(methylaminomethyl)pyrrolidin-3-ol;dihydrochloride
CID 19382170
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
1-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
CID 166220159
(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 124620280
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
CID 133497056
1-benzyl-4-(2-methylpropyl)piperidin-4-ol
CID 83693176
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide?
The IUPAC name of (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide (CID 99788018) is (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide.
What is the SMILES notation for (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide?
The canonical SMILES for (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide is Cc1ccccc1[C@@H](C)CC(=O)N(C)C[C@]1(O)CCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide?
The InChIKey is YNHIWKAFMOWFJI-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-19-9-7-8-12-22(19)20(2)15-23(27)25(3)17-24(28)13-14-26(18-24)16-21-10-5-4-6-11-21/h4-12,20,28H,13-18H2,1-3H3/t20-,24+/m0/s1.
What are the key properties of (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide?
(3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide has a molecular weight of 380.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-N-methyl-3-(2-methylphenyl)butanamide is sourced from PubChem (CID 99788018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).