N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide

C18H21ClN3O3+ — CID 2321315

IUPACN-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide
SMILESC[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-22(13-17(23)20-15-6-3-2-5-14(15)19)10-8-21(9-11-22)18(24)16-7-4-12-25-16/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyOALIWWSRDXXLKV-UHFFFAOYSA-O
MW362.84 g/mol
LogP2.47
Rot. Bonds4

About N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2321315) has the molecular formula C18H21ClN3O3+ and a molecular weight of 362.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide
PubChem CID2321315
Molecular FormulaC18H21ClN3O3+
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC NameN-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide
SMILESC[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H20ClN3O3/c1-22(13-17(23)20-15-6-3-2-5-14(15)19)10-8-21(9-11-22)18(24)16-7-4-12-25-16/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyOALIWWSRDXXLKV-UHFFFAOYSA-O
XLogP2.47
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 5205501
N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108950812
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-chloro-N-[1-(furan-2-carbonyl)piperidin-4-yl]benzamide
CID 46420508
N-(2-chloro-4-fluorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8932693
azepan-1-yl(furan-2-yl)methanone
CID 5200992
N-[2-(2,6-dichlorophenyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167209
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]furan-2-carboxamide
CID 5344897
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108950830
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
methyl 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]benzoate
CID 109030209

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide (CID 2321315) is N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide is C[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is OALIWWSRDXXLKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3O3/c1-22(13-17(23)20-15-6-3-2-5-14(15)19)10-8-21(9-11-22)18(24)16-7-4-12-25-16/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 362.84 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-(furan-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2321315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).