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

C18H31Cl3N4O — CID 119903354

IUPAC(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
SMILESCC(c1cccnc1)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H28N4O.3ClH/c1-15(16-6-5-9-20-14-16)21-10-12-22(13-11-21)17(23)18(19)7-3-2-4-8-18;;;/h5-6,9,14-15H,2-4,7-8,10-13,19H2,1H3;3*1H
InChIKeyMTGGNQRMZYRLKL-UHFFFAOYSA-N
MW425.83 g/mol
LogP3.21
Rot. Bonds3

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

(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride (PubChem CID 119903354) has the molecular formula C18H31Cl3N4O and a molecular weight of 425.83 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride.

Molecular Properties

Compound Name(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
PubChem CID119903354
Molecular FormulaC18H31Cl3N4O
Molecular Weight425.83 g/mol
Exact Mass424.16
IUPAC Name(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
SMILESCC(c1cccnc1)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H28N4O.3ClH/c1-15(16-6-5-9-20-14-16)21-10-12-22(13-11-21)17(23)18(19)7-3-2-4-8-18;;;/h5-6,9,14-15H,2-4,7-8,10-13,19H2,1H3;3*1H
InChIKeyMTGGNQRMZYRLKL-UHFFFAOYSA-N
XLogP3.21
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-aminocyclopropyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903305
2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
(1-aminocyclohexyl)-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119868200
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
(1-aminocyclopentyl)-(4-benzhydrylpiperazin-1-yl)methanone
CID 119826679
(3-aminophenyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903343
[4-(1-pyridin-3-ylethyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081611
furan-3-yl-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 60548232
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone
CID 119903322
(1-aminocyclopropyl)-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119868166
4-propyl-1-(1-pyridin-3-ylethyl)piperidine-4-carboxylic acid
CID 65065016
4-[4-(1-pyridin-3-ylethyl)piperazine-1-carbonyl]benzonitrile
CID 56790884

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
The IUPAC name of (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride (CID 119903354) is (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride.
What is the SMILES notation for (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
The canonical SMILES for (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride is CC(c1cccnc1)N1CCN(C(=O)C2(N)CCCCC2)CC1.Cl.Cl.Cl.
What is the InChIKey of (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
The InChIKey is MTGGNQRMZYRLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.3ClH/c1-15(16-6-5-9-20-14-16)21-10-12-22(13-11-21)17(23)18(19)7-3-2-4-8-18;;;/h5-6,9,14-15H,2-4,7-8,10-13,19H2,1H3;3*1H.
What are the key properties of (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride?
(1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride has a molecular weight of 425.83 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride is sourced from PubChem (CID 119903354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).