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

C23H26N4O4 — CID 3529234

IUPACN-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C23H26N4O4/c1-15-11-12-19(14-21(15)27(30)31)23(29)26-25-16(2)18-9-6-10-20(13-18)24-22(28)17-7-4-3-5-8-17/h6,9-14,17H,3-5,7-8H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyDVALCAKGXJCLSI-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.58
Rot. Bonds6

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

N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide (PubChem CID 3529234) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
PubChem CID3529234
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
SMILESCC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C23H26N4O4/c1-15-11-12-19(14-21(15)27(30)31)23(29)26-25-16(2)18-9-6-10-20(13-18)24-22(28)17-7-4-3-5-8-17/h6,9-14,17H,3-5,7-8H2,1-2H3,(H,24,28)(H,26,29)
InChIKeyDVALCAKGXJCLSI-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-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4249244
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-methylbenzamide
CID 3653941
N-[(Z)-1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-fluorobenzamide
CID 6026889
N-[(E)-1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-2-nitrobenzamide
CID 40568232
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
N-[3-[(E)-C-methyl-N-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]cyclopentanecarboxamide
CID 17349536
N'-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]oxamide
CID 3771938
N-[(E)-1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-4-phenylbenzamide
CID 7308855
N-[1-[3-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-4-phenylbenzamide
CID 3425855
5-bromo-N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 4105302
N,N'-bis[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]octanediamide
CID 4578021

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide (CID 3529234) is N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide is CC(=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
The InChIKey is DVALCAKGXJCLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15-11-12-19(14-21(15)27(30)31)23(29)26-25-16(2)18-9-6-10-20(13-18)24-22(28)17-7-4-3-5-8-17/h6,9-14,17H,3-5,7-8H2,1-2H3,(H,24,28)(H,26,29).
What are the key properties of N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide?
N-[1-[3-(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-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3529234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).