(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C19H30Cl3N3O2 — CID 119843700

IUPAC(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2CCCC(N)C2)CC1.Cl.Cl
InChIInChI=1S/C19H28ClN3O2.2ClH/c1-25-18-6-5-16(20)11-15(18)13-22-7-9-23(10-8-22)19(24)14-3-2-4-17(21)12-14;;/h5-6,11,14,17H,2-4,7-10,12-13,21H2,1H3;2*1H
InChIKeyGFOKPTPQCNGLFO-UHFFFAOYSA-N
MW438.83 g/mol
LogP3.35
Rot. Bonds4

About (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119843700) has the molecular formula C19H30Cl3N3O2 and a molecular weight of 438.83 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119843700
Molecular FormulaC19H30Cl3N3O2
Molecular Weight438.83 g/mol
Exact Mass437.14
IUPAC Name(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2CCCC(N)C2)CC1.Cl.Cl
InChIInChI=1S/C19H28ClN3O2.2ClH/c1-25-18-6-5-16(20)11-15(18)13-22-7-9-23(10-8-22)19(24)14-3-2-4-17(21)12-14;;/h5-6,11,14,17H,2-4,7-10,12-13,21H2,1H3;2*1H
InChIKeyGFOKPTPQCNGLFO-UHFFFAOYSA-N
XLogP3.35
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120632580
(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119896247
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]methanone
CID 55687589
(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one
CID 129402907
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
(3-aminocyclohexyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834669
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
(2S)-2-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119843709

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 119843700) is (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is COc1ccc(Cl)cc1CN1CCN(C(=O)C2CCCC(N)C2)CC1.Cl.Cl.
What is the InChIKey of (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is GFOKPTPQCNGLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.2ClH/c1-25-18-6-5-16(20)11-15(18)13-22-7-9-23(10-8-22)19(24)14-3-2-4-17(21)12-14;;/h5-6,11,14,17H,2-4,7-10,12-13,21H2,1H3;2*1H.
What are the key properties of (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 438.83 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119843700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).