(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride

C18H25Cl3N4O — CID 119903343

IUPAC(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
SMILESCC(c1cccnc1)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H22N4O.3ClH/c1-14(16-5-3-7-20-13-16)21-8-10-22(11-9-21)18(23)15-4-2-6-17(19)12-15;;;/h2-7,12-14H,8-11,19H2,1H3;3*1H
InChIKeyGQNHCLPSQFMGGS-UHFFFAOYSA-N
MW419.78 g/mol
LogP3.45
Rot. Bonds3

About (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride

(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride (PubChem CID 119903343) has the molecular formula C18H25Cl3N4O and a molecular weight of 419.78 g/mol. Its IUPAC name is (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
PubChem CID119903343
Molecular FormulaC18H25Cl3N4O
Molecular Weight419.78 g/mol
Exact Mass418.11
IUPAC Name(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
SMILESCC(c1cccnc1)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H22N4O.3ClH/c1-14(16-5-3-7-20-13-16)21-8-10-22(11-9-21)18(23)15-4-2-6-17(19)12-15;;;/h2-7,12-14H,8-11,19H2,1H3;3*1H
InChIKeyGQNHCLPSQFMGGS-UHFFFAOYSA-N
XLogP3.45
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 53.45
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-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119894463
furan-3-yl-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 60548232
4-[4-(1-pyridin-3-ylethyl)piperazine-1-carbonyl]benzonitrile
CID 56790884
2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
(2,3-dimethyl-1H-indol-5-yl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 136525932
(1-aminocyclopropyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903305
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
(4-chloro-2-pyridinyl)-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]methanone
CID 95628023
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride (CID 119903343) is (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride is CC(c1cccnc1)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
The InChIKey is GQNHCLPSQFMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.3ClH/c1-14(16-5-3-7-20-13-16)21-8-10-22(11-9-21)18(23)15-4-2-6-17(19)12-15;;;/h2-7,12-14H,8-11,19H2,1H3;3*1H.
What are the key properties of (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride has a molecular weight of 419.78 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride is sourced from PubChem (CID 119903343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).