(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride

C17H28Cl3N3O3 — CID 119891715

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCN(CCOC(C)C)CC1.Cl.Cl
InChIInChI=1S/C17H26ClN3O3.2ClH/c1-12(2)24-9-8-20-4-6-21(7-5-20)17(22)13-10-14(18)15(19)11-16(13)23-3;;/h10-12H,4-9,19H2,1-3H3;2*1H
InChIKeySHYPOWVQDMUFIH-UHFFFAOYSA-N
MW428.79 g/mol
LogP2.96
Rot. Bonds6

About (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride

(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119891715) has the molecular formula C17H28Cl3N3O3 and a molecular weight of 428.79 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119891715
Molecular FormulaC17H28Cl3N3O3
Molecular Weight428.79 g/mol
Exact Mass427.12
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCN(CCOC(C)C)CC1.Cl.Cl
InChIInChI=1S/C17H26ClN3O3.2ClH/c1-12(2)24-9-8-20-4-6-21(7-5-20)17(22)13-10-14(18)15(19)11-16(13)23-3;;/h10-12H,4-9,19H2,1-3H3;2*1H
InChIKeySHYPOWVQDMUFIH-UHFFFAOYSA-N
XLogP2.96
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 119835219
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857217
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
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119864369
[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 119673070
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methanone;dihydrochloride
CID 119880485
(4-amino-5-chloro-2-methoxyphenyl)-(3,3-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 119734706
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]-N-ethylmethanesulfonamide;hydrochloride
CID 119780867

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride (CID 119891715) is (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride is COc1cc(N)c(Cl)cc1C(=O)N1CCN(CCOC(C)C)CC1.Cl.Cl.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is SHYPOWVQDMUFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3.2ClH/c1-12(2)24-9-8-20-4-6-21(7-5-20)17(22)13-10-14(18)15(19)11-16(13)23-3;;/h10-12H,4-9,19H2,1-3H3;2*1H.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride?
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 428.79 g/mol, XLogP of 2.96, 6 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-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119891715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).