N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide

C23H26N4O4 — CID 4249244

IUPACN-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H26N4O4/c1-15-8-9-19(14-21(15)27(30)31)23(29)26-25-16(2)17-10-12-20(13-11-17)24-22(28)18-6-4-3-5-7-18/h8-14,18H,3-7H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyWLYFZXAYSPLUGI-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.58
Rot. Bonds6

About N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide

N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 4249244) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
PubChem CID4249244
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H26N4O4/c1-15-8-9-19(14-21(15)27(30)31)23(29)26-25-16(2)17-10-12-20(13-11-17)24-22(28)18-6-4-3-5-7-18/h8-14,18H,3-7H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyWLYFZXAYSPLUGI-UHFFFAOYSA-N
XLogP4.58
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 3529234
1-N,4-N-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzene-1,4-dicarboxamide
CID 3422993
4-(cyclohexanecarbonylamino)-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 4510434
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6034623
4-tert-butyl-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4250285
4-chloro-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4047404
N-[(Z)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 6382607
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
N-[(Z)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-5-methylfuran-2-carboxamide
CID 6104426
N,N'-bis[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]butanediamide
CID 3344683

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide (CID 4249244) is N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide is CC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
The InChIKey is WLYFZXAYSPLUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-8-9-19(14-21(15)27(30)31)23(29)26-25-16(2)17-10-12-20(13-11-17)24-22(28)18-6-4-3-5-7-18/h8-14,18H,3-7H2,1-2H3,(H,24,28)(H,26,29).
What are the key properties of N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide has a molecular weight of 422.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4249244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).