N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide

C20H31N3O — CID 72935164

IUPACN-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CCN1C[C@H](C2CC2)[C@@H](N(C)C)C1
InChIInChI=1S/C20H31N3O/c1-21(2)19-15-23(14-18(19)17-9-10-17)12-11-20(24)22(3)13-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyXRUSNXBTKOFQOI-MOPGFXCFSA-N
MW329.49 g/mol
LogP2.31
Rot. Bonds7

About N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide

N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide (PubChem CID 72935164) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide
PubChem CID72935164
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC NameN-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide
SMILESCN(Cc1ccccc1)C(=O)CCN1C[C@H](C2CC2)[C@@H](N(C)C)C1
InChIInChI=1S/C20H31N3O/c1-21(2)19-15-23(14-18(19)17-9-10-17)12-11-20(24)22(3)13-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyXRUSNXBTKOFQOI-MOPGFXCFSA-N
XLogP2.31
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 92299
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CID 3156713
N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide
CID 190901
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
(S)-N-(biphenyl-2-ylmethyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 11529874
N-Biphenyl-2-ylmethyl-N-(S)-pyrrolidin-3-yl-propionamide
CID 11536862
N-Biphenyl-2-ylmethyl-3-methyl-N-(S)-pyrrolidin-3-yl-butyramide
CID 11566229
N-(S)-Pyrrolidin-3-yl-N-(2-trifluoromethyl-benzyl)-isobutyramide
CID 11602095
N-(2-Cyclopropyl-benzyl)-N-(S)-pyrrolidin-3-yl-isobutyramide
CID 11687843
2,2-Dimethyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 60723604
1-Benzyl-4-(cyclopropylcarbonyl)piperazine
CID 1220050

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide (CID 72935164) is N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide is CN(Cc1ccccc1)C(=O)CCN1C[C@H](C2CC2)[C@@H](N(C)C)C1.
What is the InChIKey of N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide?
The InChIKey is XRUSNXBTKOFQOI-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H31N3O/c1-21(2)19-15-23(14-18(19)17-9-10-17)12-11-20(24)22(3)13-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide?
N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide has a molecular weight of 329.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 72935164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).