[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride

C18H29Cl2N3O — CID 120742855

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
SMILESCN1CCC(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)CC1.Cl.Cl
InChIInChI=1S/C18H27N3O.2ClH/c1-20-9-7-15(8-10-20)18(22)21-12-16(11-19)17(13-21)14-5-3-2-4-6-14;;/h2-6,15-17H,7-13,19H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyIBUPUJAMARMMAO-LWPKXAGOSA-N
MW374.36 g/mol
LogP2.37
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride (PubChem CID 120742855) has the molecular formula C18H29Cl2N3O and a molecular weight of 374.36 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
PubChem CID120742855
Molecular FormulaC18H29Cl2N3O
Molecular Weight374.36 g/mol
Exact Mass373.17
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
SMILESCN1CCC(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)CC1.Cl.Cl
InChIInChI=1S/C18H27N3O.2ClH/c1-20-9-7-15(8-10-20)18(22)21-12-16(11-19)17(13-21)14-5-3-2-4-6-14;;/h2-6,15-17H,7-13,19H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyIBUPUJAMARMMAO-LWPKXAGOSA-N
XLogP2.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpiperidin-2-one;hydrochloride
CID 120742550
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120745684
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 120743423
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzylpiperidin-2-yl)methanone;dihydrochloride
CID 120743839
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-6-yl)methanone;hydrochloride
CID 120741794
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120745804

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride (CID 120742855) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride is CN1CCC(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]-(1-methylpiperidin-4-yl)methanone;dihydrochloride?
The InChIKey is IBUPUJAMARMMAO-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H27N3O.2ClH/c1-20-9-7-15(8-10-20)18(22)21-12-16(11-19)17(13-21)14-5-3-2-4-6-14;;/h2-6,15-17H,7-13,19H2,1H3;2*1H/t16-,17+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride has a molecular weight of 374.36 g/mol, XLogP of 2.37, 3 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]-(1-methylpiperidin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120742855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).