2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride

C19H32Cl2N4O — CID 120772368

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCC1(CN)CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)C1.Cl.Cl
InChIInChI=1S/C19H30N4O.2ClH/c1-19(15-20)7-8-22(16-19)14-18(24)23-11-9-21(10-12-23)13-17-5-3-2-4-6-17;;/h2-6H,7-16,20H2,1H3;2*1H
InChIKeyGZKBZDLUGXRBMW-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.85
Rot. Bonds5

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

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 120772368) has the molecular formula C19H32Cl2N4O and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID120772368
Molecular FormulaC19H32Cl2N4O
Molecular Weight403.40 g/mol
Exact Mass402.20
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCC1(CN)CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)C1.Cl.Cl
InChIInChI=1S/C19H30N4O.2ClH/c1-19(15-20)7-8-22(16-19)14-18(24)23-11-9-21(10-12-23)13-17-5-3-2-4-6-17;;/h2-6H,7-16,20H2,1H3;2*1H
InChIKeyGZKBZDLUGXRBMW-UHFFFAOYSA-N
XLogP1.85
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 120772614
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-benzylacetamide
CID 120772947
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride
CID 120772005
4-[[4-(aminomethyl)-4-methylpiperidin-1-yl]methyl]phenol
CID 107160669
[1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772034
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(azepane-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 120772053

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride (CID 120772368) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride is CC1(CN)CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)C1.Cl.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is GZKBZDLUGXRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.2ClH/c1-19(15-20)7-8-22(16-19)14-18(24)23-11-9-21(10-12-23)13-17-5-3-2-4-6-17;;/h2-6H,7-16,20H2,1H3;2*1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 403.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120772368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).