(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride

C18H30Cl3N3O3 — CID 119880485

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
SMILESCCOCCN1CCN(C(=O)c2cc(Cl)c(N)cc2OC)CC1CC.Cl.Cl
InChIInChI=1S/C18H28ClN3O3.2ClH/c1-4-13-12-22(7-6-21(13)8-9-25-5-2)18(23)14-10-15(19)16(20)11-17(14)24-3;;/h10-11,13H,4-9,12,20H2,1-3H3;2*1H
InChIKeyRLBGUVCYFMDRBE-UHFFFAOYSA-N
MW442.82 g/mol
LogP3.35
Rot. Bonds7

About (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride

(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride (PubChem CID 119880485) has the molecular formula C18H30Cl3N3O3 and a molecular weight of 442.82 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
PubChem CID119880485
Molecular FormulaC18H30Cl3N3O3
Molecular Weight442.82 g/mol
Exact Mass441.14
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
SMILESCCOCCN1CCN(C(=O)c2cc(Cl)c(N)cc2OC)CC1CC.Cl.Cl
InChIInChI=1S/C18H28ClN3O3.2ClH/c1-4-13-12-22(7-6-21(13)8-9-25-5-2)18(23)14-10-15(19)16(20)11-17(14)24-3;;/h10-11,13H,4-9,12,20H2,1-3H3;2*1H
InChIKeyRLBGUVCYFMDRBE-UHFFFAOYSA-N
XLogP3.35
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
CID 120646446
(4-amino-5-chloro-2-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone;hydrochloride
CID 119698736
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119891715
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(4-amino-5-chloro-2-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 119781775
(4-amino-5-chloro-2-methoxyphenyl)-(2,6-dimethylmorpholin-4-yl)methanone;hydrochloride
CID 119669799
(5-amino-2-methylphenyl)-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120646440
(4-amino-5-chloro-2-methoxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 90103957
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride (CID 119880485) is (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride is CCOCCN1CCN(C(=O)c2cc(Cl)c(N)cc2OC)CC1CC.Cl.Cl.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
The InChIKey is RLBGUVCYFMDRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3.2ClH/c1-4-13-12-22(7-6-21(13)8-9-25-5-2)18(23)14-10-15(19)16(20)11-17(14)24-3;;/h10-11,13H,4-9,12,20H2,1-3H3;2*1H.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride?
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride has a molecular weight of 442.82 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119880485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).