3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide

C20H24Cl2N3O2+ — CID 7679043

IUPAC3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)c(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-3-24-8-10-25(11-9-24)18-6-5-15(13-16(18)21)23-20(26)14-4-7-19(27-2)17(22)12-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)/p+1
InChIKeyARCRUCAGNZZSOU-UHFFFAOYSA-O
MW409.34 g/mol
LogP2.98
Rot. Bonds5

About 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide

3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide (PubChem CID 7679043) has the molecular formula C20H24Cl2N3O2+ and a molecular weight of 409.34 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
PubChem CID7679043
Molecular FormulaC20H24Cl2N3O2+
Molecular Weight409.34 g/mol
Exact Mass408.12
IUPAC Name3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)c(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-3-24-8-10-25(11-9-24)18-6-5-15(13-16(18)21)23-20(26)14-4-7-19(27-2)17(22)12-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)/p+1
InChIKeyARCRUCAGNZZSOU-UHFFFAOYSA-O
XLogP2.98
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.98
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-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
CID 6957202
3-butoxy-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 2067744
methyl 3-[(3,4-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate
CID 7346082
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 3161523
3-chloro-4-methoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6964895
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 6957201
3-bromo-N-(3-chloro-4-piperidin-1-ylphenyl)-4-methoxybenzamide
CID 3922164
N-(3-chloro-4-methoxyphenyl)-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 53080866
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide
CID 7678438
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide?
The IUPAC name of 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide (CID 7679043) is 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide is CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)c(Cl)c3)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide?
The InChIKey is ARCRUCAGNZZSOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-3-24-8-10-25(11-9-24)18-6-5-15(13-16(18)21)23-20(26)14-4-7-19(27-2)17(22)12-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)/p+1.
What are the key properties of 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide?
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide has a molecular weight of 409.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 7679043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).