[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride

C21H29Cl2N3O — CID 120748231

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
SMILESCCCN(C)c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-3-13-23(2)18-11-9-17(10-12-18)21(25)24-14-19(20(22)15-24)16-7-5-4-6-8-16;;/h4-12,19-20H,3,13-15,22H2,1-2H3;2*1H/t19-,20+;;/m0../s1
InChIKeyDJLIRDUXODZZDD-HUQPAIQZSA-N
MW410.39 g/mol
LogP3.94
Rot. Bonds5

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride (PubChem CID 120748231) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
PubChem CID120748231
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
SMILESCCCN(C)c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-3-13-23(2)18-11-9-17(10-12-18)21(25)24-14-19(20(22)15-24)16-7-5-4-6-8-16;;/h4-12,19-20H,3,13-15,22H2,1-2H3;2*1H/t19-,20+;;/m0../s1
InChIKeyDJLIRDUXODZZDD-HUQPAIQZSA-N
XLogP3.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride
CID 120741734
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
[(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]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
CID 120748342
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
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 [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride (CID 120748231) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride is CCCN(C)c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1.Cl.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride?
The InChIKey is DJLIRDUXODZZDD-HUQPAIQZSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c1-3-13-23(2)18-11-9-17(10-12-18)21(25)24-14-19(20(22)15-24)16-7-5-4-6-8-16;;/h4-12,19-20H,3,13-15,22H2,1-2H3;2*1H/t19-,20+;;/m0../s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120748231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).