3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride

C19H30Cl2N4O2 — CID 120612951

IUPAC3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C19H28N4O2.2ClH/c20-17-6-2-1-5-16(17)7-8-18(24)22-11-13-23(14-12-22)19(25)15-21-9-3-4-10-21;;/h1-2,5-6H,3-4,7-15,20H2;2*1H
InChIKeyLOJXUMQANUVSRW-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.81
Rot. Bonds5

About 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride

3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 120612951) has the molecular formula C19H30Cl2N4O2 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID120612951
Molecular FormulaC19H30Cl2N4O2
Molecular Weight417.38 g/mol
Exact Mass416.17
IUPAC Name3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C19H28N4O2.2ClH/c20-17-6-2-1-5-16(17)7-8-18(24)22-11-13-23(14-12-22)19(25)15-21-9-3-4-10-21;;/h1-2,5-6H,3-4,7-15,20H2;2*1H
InChIKeyLOJXUMQANUVSRW-UHFFFAOYSA-N
XLogP1.81
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
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3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 107272971
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
CID 120609365
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
3-(2-aminophenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120608667
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120613040
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 120612951) is 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.Nc1ccccc1CCC(=O)N1CCN(C(=O)CN2CCCC2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is LOJXUMQANUVSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.2ClH/c20-17-6-2-1-5-16(17)7-8-18(24)22-11-13-23(14-12-22)19(25)15-21-9-3-4-10-21;;/h1-2,5-6H,3-4,7-15,20H2;2*1H.
What are the key properties of 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride?
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 417.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120612951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).