N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide

C23H29N3O2 — CID 120748888

IUPACN-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)Cc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H29N3O2/c1-16(2)22(27)25(3)13-17-9-11-19(12-10-17)23(28)26-14-20(21(24)15-26)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15,24H2,1-3H3/t20-,21+/m0/s1
InChIKeyPXSCFCYJOJFOAQ-LEWJYISDSA-N
MW379.50 g/mol
LogP2.87
Rot. Bonds5

About N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide

N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide (PubChem CID 120748888) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
PubChem CID120748888
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)Cc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H29N3O2/c1-16(2)22(27)25(3)13-17-9-11-19(12-10-17)23(28)26-14-20(21(24)15-26)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15,24H2,1-3H3/t20-,21+/m0/s1
InChIKeyPXSCFCYJOJFOAQ-LEWJYISDSA-N
XLogP2.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 120744563
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-benzyl-N-methylpropanamide;hydrochloride
CID 120760688
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
N-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 119411289
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120746283
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[benzyl(methyl)amino]ethanone
CID 120749378
N-[[4-[4-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 119518835
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120746328

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide (CID 120748888) is N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide is CC(C)C(=O)N(C)Cc1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide?
The InChIKey is PXSCFCYJOJFOAQ-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16(2)22(27)25(3)13-17-9-11-19(12-10-17)23(28)26-14-20(21(24)15-26)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15,24H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide?
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide has a molecular weight of 379.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 120748888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).