[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

C17H19Cl2N3O4 — CID 119673070

IUPAC[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIInChI=1S/C17H18ClN3O4.ClH/c1-24-15-10-13(19)12(18)9-11(15)16(22)20-4-6-21(7-5-20)17(23)14-3-2-8-25-14;/h2-3,8-10H,4-7,19H2,1H3;1H
InChIKeyIVKJOPKPVHSVAI-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.54
Rot. Bonds3

About [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (PubChem CID 119673070) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
PubChem CID119673070
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Name[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIInChI=1S/C17H18ClN3O4.ClH/c1-24-15-10-13(19)12(18)9-11(15)16(22)20-4-6-21(7-5-20)17(23)14-3-2-8-25-14;/h2-3,8-10H,4-7,19H2,1H3;1H
InChIKeyIVKJOPKPVHSVAI-UHFFFAOYSA-N
XLogP2.54
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.54
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-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(4-amino-5-chloro-2-methoxyphenyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
CID 119897004
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
N-[3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-methoxyphenyl]acetamide
CID 110801888
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(4-amino-5-chloro-2-methoxyphenyl)-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119725126
(4-amino-5-chloro-2-methoxyphenyl)-(2,6-dimethylmorpholin-4-yl)methanone;hydrochloride
CID 119669799
(4-amino-5-chloro-2-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone;hydrochloride
CID 119698736
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
(4-amino-5-chloro-2-methoxyphenyl)-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119891715
N-[1-(4-amino-5-chloro-2-methoxybenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119698241

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride (CID 119673070) is [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1.Cl.
What is the InChIKey of [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
The InChIKey is IVKJOPKPVHSVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4.ClH/c1-24-15-10-13(19)12(18)9-11(15)16(22)20-4-6-21(7-5-20)17(23)14-3-2-8-25-14;/h2-3,8-10H,4-7,19H2,1H3;1H.
What are the key properties of [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride?
[4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride has a molecular weight of 400.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119673070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).