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

C24H35Cl2N3O — CID 120741734

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride
SMILESCCCN(CC)Cc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-3-14-26(4-2)16-19-10-12-21(13-11-19)24(28)27-17-22(15-25)23(18-27)20-8-6-5-7-9-20;;/h5-13,22-23H,3-4,14-18,25H2,1-2H3;2*1H/t22-,23+;;/m1../s1
InChIKeyZIECRCZIAWZNDN-NREMKMRBSA-N
MW452.47 g/mol
LogP4.58
Rot. Bonds8

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride (PubChem CID 120741734) has the molecular formula C24H35Cl2N3O and a molecular weight of 452.47 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride
PubChem CID120741734
Molecular FormulaC24H35Cl2N3O
Molecular Weight452.47 g/mol
Exact Mass451.22
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride
SMILESCCCN(CC)Cc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.Cl
InChIInChI=1S/C24H33N3O.2ClH/c1-3-14-26(4-2)16-19-10-12-21(13-11-19)24(28)27-17-22(15-25)23(18-27)20-8-6-5-7-9-20;;/h5-13,22-23H,3-4,14-18,25H2,1-2H3;2*1H/t22-,23+;;/m1../s1
InChIKeyZIECRCZIAWZNDN-NREMKMRBSA-N
XLogP4.58
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

N-[[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 120744563
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[methyl(propyl)amino]ethanone
CID 120742297
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone;hydrochloride
CID 120743457
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
CID 120742801
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120745462
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone
CID 120743458
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N-(2,2-dimethylpropyl)benzamide
CID 120744562

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride (CID 120741734) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride is CCCN(CC)Cc1ccc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride?
The InChIKey is ZIECRCZIAWZNDN-NREMKMRBSA-N. The full InChI is InChI=1S/C24H33N3O.2ClH/c1-3-14-26(4-2)16-19-10-12-21(13-11-19)24(28)27-17-22(15-25)23(18-27)20-8-6-5-7-9-20;;/h5-13,22-23H,3-4,14-18,25H2,1-2H3;2*1H/t22-,23+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride has a molecular weight of 452.47 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-[[ethyl(propyl)amino]methyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120741734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).