(E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine

C14H23N5O2 — CID 25015754

IUPAC(E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)NC1CCCCC1
InChIInChI=1S/C14H23N5O2/c20-19(21)11-14(17-13-5-2-1-3-6-13)16-7-4-9-18-10-8-15-12-18/h8,10-13,16-17H,1-7,9H2/b14-11+
InChIKeyHDDXBDVXNHDGLI-SDNWHVSQSA-N
MW293.37 g/mol
LogP1.86
Rot. Bonds8

About (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine

(E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine (PubChem CID 25015754) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
PubChem CID25015754
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name(E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine
SMILESO=[N+]([O-])/C=C(\NCCCn1ccnc1)NC1CCCCC1
InChIInChI=1S/C14H23N5O2/c20-19(21)11-14(17-13-5-2-1-3-6-13)16-7-4-9-18-10-8-15-12-18/h8,10-13,16-17H,1-7,9H2/b14-11+
InChIKeyHDDXBDVXNHDGLI-SDNWHVSQSA-N
XLogP1.86
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine (CID 25015754) is (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine is O=[N+]([O-])/C=C(\NCCCn1ccnc1)NC1CCCCC1.
What is the InChIKey of (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
The InChIKey is HDDXBDVXNHDGLI-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H23N5O2/c20-19(21)11-14(17-13-5-2-1-3-6-13)16-7-4-9-18-10-8-15-12-18/h8,10-13,16-17H,1-7,9H2/b14-11+.
What are the key properties of (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine?
(E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine has a molecular weight of 293.37 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-cyclohexyl-1-N-(3-imidazol-1-ylpropyl)-2-nitroethene-1,1-diamine is sourced from PubChem (CID 25015754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).