4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide

C22H24ClN3O4 — CID 1117395

IUPAC4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C22H24ClN3O4/c1-15-7-12-19(26(29)30)13-20(15)24-21(27)14-25(18-5-3-2-4-6-18)22(28)16-8-10-17(23)11-9-16/h7-13,18H,2-6,14H2,1H3,(H,24,27)
InChIKeyWDCNLMYFWMSABR-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.97
Rot. Bonds6

About 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide

4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide (PubChem CID 1117395) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide
PubChem CID1117395
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C22H24ClN3O4/c1-15-7-12-19(26(29)30)13-20(15)24-21(27)14-25(18-5-3-2-4-6-18)22(28)16-8-10-17(23)11-9-16/h7-13,18H,2-6,14H2,1H3,(H,24,27)
InChIKeyWDCNLMYFWMSABR-UHFFFAOYSA-N
XLogP4.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide (CID 1117395) is 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide?
The InChIKey is WDCNLMYFWMSABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-15-7-12-19(26(29)30)13-20(15)24-21(27)14-25(18-5-3-2-4-6-18)22(28)16-8-10-17(23)11-9-16/h7-13,18H,2-6,14H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide?
4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide has a molecular weight of 429.90 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclohexyl-N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 1117395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).