3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C18H26Cl2N4O — CID 119954160

IUPAC3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1nccn1CC1CCCN1C(=O)CC(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C18H24N4O.2ClH/c1-14-20-9-11-21(14)13-16-8-5-10-22(16)18(23)12-17(19)15-6-3-2-4-7-15;;/h2-4,6-7,9,11,16-17H,5,8,10,12-13,19H2,1H3;2*1H
InChIKeyOLYJQJHARVTUHT-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.12
Rot. Bonds5

About 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119954160) has the molecular formula C18H26Cl2N4O and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119954160
Molecular FormulaC18H26Cl2N4O
Molecular Weight385.34 g/mol
Exact Mass384.15
IUPAC Name3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1nccn1CC1CCCN1C(=O)CC(N)c1ccccc1.Cl.Cl
InChIInChI=1S/C18H24N4O.2ClH/c1-14-20-9-11-21(14)13-16-8-5-10-22(16)18(23)12-17(19)15-6-3-2-4-7-15;;/h2-4,6-7,9,11,16-17H,5,8,10,12-13,19H2,1H3;2*1H
InChIKeyOLYJQJHARVTUHT-UHFFFAOYSA-N
XLogP3.12
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 119954161
3-amino-2-methyl-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 119897763
3-amino-2-methyl-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 120504283
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
7-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]heptan-1-one;dihydrochloride
CID 119897750
(3-aminophenyl)-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]methanone;dihydrochloride
CID 119897776
1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119897765
6-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122048644
3-[(2R)-2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-1-phenylpropan-1-one
CID 124616194
N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
CID 119951018

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119954160) is 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cc1nccn1CC1CCCN1C(=O)CC(N)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is OLYJQJHARVTUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.2ClH/c1-14-20-9-11-21(14)13-16-8-5-10-22(16)18(23)12-17(19)15-6-3-2-4-7-15;;/h2-4,6-7,9,11,16-17H,5,8,10,12-13,19H2,1H3;2*1H.
What are the key properties of 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 385.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[(2-methylimidazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119954160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).