3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride

C21H23ClN4O3 — CID 120749703

IUPAC3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22N4O3.ClH/c22-18-13-24(12-17(18)15-4-2-1-3-5-15)20(27)16-8-6-14(7-9-16)11-25-19(26)10-23-21(25)28;/h1-9,17-18H,10-13,22H2,(H,23,28);1H/t17-,18+;/m0./s1
InChIKeyUZPBAKCOLSHPEK-CJRXIRLBSA-N
MW414.89 g/mol
LogP1.73
Rot. Bonds4

About 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride

3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride (PubChem CID 120749703) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride
PubChem CID120749703
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22N4O3.ClH/c22-18-13-24(12-17(18)15-4-2-1-3-5-15)20(27)16-8-6-14(7-9-16)11-25-19(26)10-23-21(25)28;/h1-9,17-18H,10-13,22H2,(H,23,28);1H/t17-,18+;/m0./s1
InChIKeyUZPBAKCOLSHPEK-CJRXIRLBSA-N
XLogP1.73
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 120748028
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120746283
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27659652
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(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-prop-2-enoxyphenyl)methanone
CID 120746295
benzyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17454076

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride (CID 120749703) is 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride is Cl.N[C@@H]1CN(C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride?
The InChIKey is UZPBAKCOLSHPEK-CJRXIRLBSA-N. The full InChI is InChI=1S/C21H22N4O3.ClH/c22-18-13-24(12-17(18)15-4-2-1-3-5-15)20(27)16-8-6-14(7-9-16)11-25-19(26)10-23-21(25)28;/h1-9,17-18H,10-13,22H2,(H,23,28);1H/t17-,18+;/m0./s1.
What are the key properties of 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride?
3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride has a molecular weight of 414.89 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 120749703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).