3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide

C19H19Cl2N3O3 — CID 50881478

IUPAC3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide
SMILESO=C(Nc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2N3O3/c20-13-6-4-5-12(9-13)19(25)23-16-11-17(18(24(26)27)10-15(16)21)22-14-7-2-1-3-8-14/h4-6,9-11,14,22H,1-3,7-8H2,(H,23,25)
InChIKeySTZGYKRCIVWYEI-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.90
Rot. Bonds5

About 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide

3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide (PubChem CID 50881478) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide
PubChem CID50881478
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide
SMILESO=C(Nc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1
InChIInChI=1S/C19H19Cl2N3O3/c20-13-6-4-5-12(9-13)19(25)23-16-11-17(18(24(26)27)10-15(16)21)22-14-7-2-1-3-8-14/h4-6,9-11,14,22H,1-3,7-8H2,(H,23,25)
InChIKeySTZGYKRCIVWYEI-UHFFFAOYSA-N
XLogP5.90
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.90
H-Bond Donors ≤ 52
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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Related Compounds

N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide
CID 50881695
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
3-chloro-N-[6-(cycloheptylamino)pyridazin-3-yl]benzamide
CID 113044397
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide?
The IUPAC name of 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide (CID 50881478) is 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide is O=C(Nc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide?
The InChIKey is STZGYKRCIVWYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c20-13-6-4-5-12(9-13)19(25)23-16-11-17(18(24(26)27)10-15(16)21)22-14-7-2-1-3-8-14/h4-6,9-11,14,22H,1-3,7-8H2,(H,23,25).
What are the key properties of 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide?
3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide has a molecular weight of 408.29 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]benzamide is sourced from PubChem (CID 50881478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).