N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide

C20H23ClN4O3 — CID 7491974

IUPACN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C20H23ClN4O3/c1-3-23-8-10-24(11-9-23)19-7-5-16(21)13-17(19)22-20(26)15-4-6-18(25(27)28)14(2)12-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,26)
InChIKeyGNCKKHHUZRWAPI-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.95
Rot. Bonds5

About N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide

N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 7491974) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID7491974
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C20H23ClN4O3/c1-3-23-8-10-24(11-9-23)19-7-5-16(21)13-17(19)22-20(26)15-4-6-18(25(27)28)14(2)12-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,26)
InChIKeyGNCKKHHUZRWAPI-UHFFFAOYSA-N
XLogP3.95
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.95
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

N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 17017756
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
CID 7491934
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
CID 17066135
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide (CID 7491974) is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide is CCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is GNCKKHHUZRWAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-3-23-8-10-24(11-9-23)19-7-5-16(21)13-17(19)22-20(26)15-4-6-18(25(27)28)14(2)12-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,26).
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide?
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 402.88 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 7491974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).