[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate

C26H31N3O4 — CID 2840799

IUPAC[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate
SMILESO=C(ON=C(c1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C26H31N3O4/c30-26(21-10-4-1-5-11-21)33-27-25(20-16-18-24(19-17-20)29(31)32)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1,4-5,10-11,16-19,22-23H,2-3,6-9,12-15H2
InChIKeyFEUVVTKJCBNJEB-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.08
Rot. Bonds6

About [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate

[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate (PubChem CID 2840799) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate.

Molecular Properties

Compound Name[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate
PubChem CID2840799
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate
SMILESO=C(ON=C(c1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C26H31N3O4/c30-26(21-10-4-1-5-11-21)33-27-25(20-16-18-24(19-17-20)29(31)32)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1,4-5,10-11,16-19,22-23H,2-3,6-9,12-15H2
InChIKeyFEUVVTKJCBNJEB-UHFFFAOYSA-N
XLogP6.08
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] benzoate
CID 118054189
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118054194
[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 4-nitrobenzoate
CID 6340131
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058
N-cyclohexyl-N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 71897935
[[1-cyclohexyl-2-[4-(4-nitrophenyl)phenyl]-2-oxoethyl]amino] benzoate
CID 118054120
(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[(E)-1-methoxypropan-2-ylideneamino] 4-nitrobenzoate
CID 87841133
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate
CID 88693105

Frequently Asked Questions

What is the IUPAC name of [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate?
The IUPAC name of [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate (CID 2840799) is [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate.
What is the SMILES notation for [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate?
The canonical SMILES for [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate is O=C(ON=C(c1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate?
The InChIKey is FEUVVTKJCBNJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-26(21-10-4-1-5-11-21)33-27-25(20-16-18-24(19-17-20)29(31)32)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1,4-5,10-11,16-19,22-23H,2-3,6-9,12-15H2.
What are the key properties of [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate?
[[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate has a molecular weight of 449.55 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(dicyclohexylamino)-(4-nitrophenyl)methylidene]amino] benzoate is sourced from PubChem (CID 2840799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).