[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

C16H17Cl2N2O2+ — CID 8548683

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H16Cl2N2O2/c17-13-4-3-12(14(18)10-13)11-19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h1-4,9-10H,5-8,11H2/p+1
InChIKeyBBMIIJPBALFQTD-UHFFFAOYSA-O
MW340.23 g/mol
LogP2.13
Rot. Bonds3

About [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (PubChem CID 8548683) has the molecular formula C16H17Cl2N2O2+ and a molecular weight of 340.23 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
PubChem CID8548683
Molecular FormulaC16H17Cl2N2O2+
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H16Cl2N2O2/c17-13-4-3-12(14(18)10-13)11-19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h1-4,9-10H,5-8,11H2/p+1
InChIKeyBBMIIJPBALFQTD-UHFFFAOYSA-O
XLogP2.13
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108990328
[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 4742822
6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2690286
N-(3,5-dichlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 4755786
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2350113
N-(2-chloro-4-fluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932693
[4-(3-chlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 669410
N-(2,4-dichlorophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 109030220
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085
2-(2,4-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 3158299
[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
CID 8004350
[4-(3,5-dichloropyridin-1-ium-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 6987485

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone (CID 8548683) is [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
The InChIKey is BBMIIJPBALFQTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16Cl2N2O2/c17-13-4-3-12(14(18)10-13)11-19-5-7-20(8-6-19)16(21)15-2-1-9-22-15/h1-4,9-10H,5-8,11H2/p+1.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone has a molecular weight of 340.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 8548683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).