N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide

C17H21ClN3O2+ — CID 6957201

IUPACN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIInChI=1S/C17H20ClN3O2/c1-2-20-7-9-21(10-8-20)15-6-5-13(12-14(15)18)19-17(22)16-4-3-11-23-16/h3-6,11-12H,2,7-10H2,1H3,(H,19,22)/p+1
InChIKeyALGFHGCJNGAOGX-UHFFFAOYSA-O
MW334.83 g/mol
LogP1.91
Rot. Bonds4

About N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide

N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide (PubChem CID 6957201) has the molecular formula C17H21ClN3O2+ and a molecular weight of 334.83 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
PubChem CID6957201
Molecular FormulaC17H21ClN3O2+
Molecular Weight334.83 g/mol
Exact Mass334.13
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1
InChIInChI=1S/C17H20ClN3O2/c1-2-20-7-9-21(10-8-20)15-6-5-13(12-14(15)18)19-17(22)16-4-3-11-23-16/h3-6,11-12H,2,7-10H2,1H3,(H,19,22)/p+1
InChIKeyALGFHGCJNGAOGX-UHFFFAOYSA-O
XLogP1.91
TPSA49.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(4-ethylpiperidin-1-yl)phenyl]furan-2-carboxamide
CID 122182201
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 2993823
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
CID 6957202
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-chlorophenyl)acetamide
CID 6985418
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
CID 7553469
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide
CID 7678438
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 2067744
3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17118164

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide (CID 6957201) is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide is CC[NH+]1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is ALGFHGCJNGAOGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O2/c1-2-20-7-9-21(10-8-20)15-6-5-13(12-14(15)18)19-17(22)16-4-3-11-23-16/h3-6,11-12H,2,7-10H2,1H3,(H,19,22)/p+1.
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide?
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 334.83 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 6957201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).