3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide

C19H19Cl3N4O3 — CID 50881487

IUPAC3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19Cl3N4O3/c1-2-24-5-7-25(8-6-24)17-11-16(15(22)10-18(17)26(28)29)23-19(27)12-3-4-13(20)14(21)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,23,27)
InChIKeySYEDFSMIBYTNEO-UHFFFAOYSA-N
MW457.75 g/mol
LogP4.95
Rot. Bonds5

About 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide

3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide (PubChem CID 50881487) has the molecular formula C19H19Cl3N4O3 and a molecular weight of 457.75 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
PubChem CID50881487
Molecular FormulaC19H19Cl3N4O3
Molecular Weight457.75 g/mol
Exact Mass456.05
IUPAC Name3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
SMILESCCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19Cl3N4O3/c1-2-24-5-7-25(8-6-24)17-11-16(15(22)10-18(17)26(28)29)23-19(27)12-3-4-13(20)14(21)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,23,27)
InChIKeySYEDFSMIBYTNEO-UHFFFAOYSA-N
XLogP4.95
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.75
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881625
ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 17017756
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
CID 50881799
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
N-[4-amino-2-chloro-5-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 50881129
3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689107
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide (CID 50881487) is 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide is CCN1CCN(c2cc(NC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide?
The InChIKey is SYEDFSMIBYTNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N4O3/c1-2-24-5-7-25(8-6-24)17-11-16(15(22)10-18(17)26(28)29)23-19(27)12-3-4-13(20)14(21)9-12/h3-4,9-11H,2,5-8H2,1H3,(H,23,27).
What are the key properties of 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide?
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide has a molecular weight of 457.75 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide is sourced from PubChem (CID 50881487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).