(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C21H35Cl2N3O4 — CID 119896247

IUPAC(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(CN2CCN(C(=O)C3CCCC(N)C3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C21H33N3O4.2ClH/c1-26-18-11-15(12-19(27-2)20(18)28-3)14-23-7-9-24(10-8-23)21(25)16-5-4-6-17(22)13-16;;/h11-12,16-17H,4-10,13-14,22H2,1-3H3;2*1H
InChIKeyJZFPYDUXGIVACX-UHFFFAOYSA-N
MW464.43 g/mol
LogP2.72
Rot. Bonds6

About (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119896247) has the molecular formula C21H35Cl2N3O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119896247
Molecular FormulaC21H35Cl2N3O4
Molecular Weight464.43 g/mol
Exact Mass463.20
IUPAC Name(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(CN2CCN(C(=O)C3CCCC(N)C3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C21H33N3O4.2ClH/c1-26-18-11-15(12-19(27-2)20(18)28-3)14-23-7-9-24(10-8-23)21(25)16-5-4-6-17(22)13-16;;/h11-12,16-17H,4-10,13-14,22H2,1-3H3;2*1H
InChIKeyJZFPYDUXGIVACX-UHFFFAOYSA-N
XLogP2.72
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminocyclohexyl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119843700
oxalic acid;piperidin-1-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 2903448
1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 5140911
2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896241
(3-aminocyclohexyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888902
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
(3-aminocyclohexyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119399287
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
(3-aminocyclohexyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834669
(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19983175

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 119896247) is (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is COc1cc(CN2CCN(C(=O)C3CCCC(N)C3)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is JZFPYDUXGIVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4.2ClH/c1-26-18-11-15(12-19(27-2)20(18)28-3)14-23-7-9-24(10-8-23)21(25)16-5-4-6-17(22)13-16;;/h11-12,16-17H,4-10,13-14,22H2,1-3H3;2*1H.
What are the key properties of (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 464.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119896247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).