2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride

C23H30ClN3O — CID 120762268

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
SMILESCc1ccc(CN(C(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)C2CC2)cc1.Cl
InChIInChI=1S/C23H29N3O.ClH/c1-17-7-9-18(10-8-17)13-26(20-11-12-20)23(27)16-25-14-21(22(24)15-25)19-5-3-2-4-6-19;/h2-10,20-22H,11-16,24H2,1H3;1H/t21-,22+;/m0./s1
InChIKeyDXGNKRVLGDYNGB-UMIAIAFLSA-N
MW399.97 g/mol
LogP3.33
Rot. Bonds6

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride (PubChem CID 120762268) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
PubChem CID120762268
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
SMILESCc1ccc(CN(C(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)C2CC2)cc1.Cl
InChIInChI=1S/C23H29N3O.ClH/c1-17-7-9-18(10-8-17)13-26(20-11-12-20)23(27)16-25-14-21(22(24)15-25)19-5-3-2-4-6-19;/h2-10,20-22H,11-16,24H2,1H3;1H/t21-,22+;/m0./s1
InChIKeyDXGNKRVLGDYNGB-UMIAIAFLSA-N
XLogP3.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide
CID 120762269
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
(3S,4S)-1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120849
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121388
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
CID 120760966
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 120761700
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119906026
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide;hydrochloride
CID 120760232
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclooctylacetamide;hydrochloride
CID 120761330
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride (CID 120762268) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride is Cc1ccc(CN(C(=O)CN2C[C@@H](N)[C@H](c3ccccc3)C2)C2CC2)cc1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride?
The InChIKey is DXGNKRVLGDYNGB-UMIAIAFLSA-N. The full InChI is InChI=1S/C23H29N3O.ClH/c1-17-7-9-18(10-8-17)13-26(20-11-12-20)23(27)16-25-14-21(22(24)15-25)19-5-3-2-4-6-19;/h2-10,20-22H,11-16,24H2,1H3;1H/t21-,22+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride has a molecular weight of 399.97 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-cyclopropyl-N-[(4-methylphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 120762268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).