1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride

C24H34Cl2N4O — CID 120741782

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)CN2CCN(Cc3ccccc3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H32N4O.2ClH/c25-15-22-17-28(18-23(22)21-9-5-2-6-10-21)24(29)19-27-13-11-26(12-14-27)16-20-7-3-1-4-8-20;;/h1-10,22-23H,11-19,25H2;2*1H/t22-,23+;;/m1../s1
InChIKeyUTPDFBMJZZPHAN-NREMKMRBSA-N
MW465.47 g/mol
LogP2.85
Rot. Bonds6

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 120741782) has the molecular formula C24H34Cl2N4O and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID120741782
Molecular FormulaC24H34Cl2N4O
Molecular Weight465.47 g/mol
Exact Mass464.21
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)CN2CCN(Cc3ccccc3)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H32N4O.2ClH/c25-15-22-17-28(18-23(22)21-9-5-2-6-10-21)24(29)19-27-13-11-26(12-14-27)16-20-7-3-1-4-8-20;;/h1-10,22-23H,11-19,25H2;2*1H/t22-,23+;;/m1../s1
InChIKeyUTPDFBMJZZPHAN-NREMKMRBSA-N
XLogP2.85
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 120760030
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120759232
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 120744894
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-phenylacetamide;hydrochloride
CID 120743189
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 120743839
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride (CID 120741782) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride is Cl.Cl.NC[C@@H]1CN(C(=O)CN2CCN(Cc3ccccc3)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is UTPDFBMJZZPHAN-NREMKMRBSA-N. The full InChI is InChI=1S/C24H32N4O.2ClH/c25-15-22-17-28(18-23(22)21-9-5-2-6-10-21)24(29)19-27-13-11-26(12-14-27)16-20-7-3-1-4-8-20;;/h1-10,22-23H,11-19,25H2;2*1H/t22-,23+;;/m1../s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 465.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120741782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).