(E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine

C16H27N5O2 — CID 25054455

IUPAC(E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine
SMILESCc1cncn1CCCCN/C(=C\[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C16H27N5O2/c1-14-11-17-13-20(14)10-6-5-9-18-16(12-21(22)23)19-15-7-3-2-4-8-15/h11-13,15,18-19H,2-10H2,1H3/b16-12+
InChIKeyKJDYILRPNDWKLG-FOWTUZBSSA-N
MW321.42 g/mol
LogP2.56
Rot. Bonds9

About (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine

(E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine (PubChem CID 25054455) has the molecular formula C16H27N5O2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine
PubChem CID25054455
Molecular FormulaC16H27N5O2
Molecular Weight321.42 g/mol
Exact Mass321.22
IUPAC Name(E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine
SMILESCc1cncn1CCCCN/C(=C\[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C16H27N5O2/c1-14-11-17-13-20(14)10-6-5-9-18-16(12-21(22)23)19-15-7-3-2-4-8-15/h11-13,15,18-19H,2-10H2,1H3/b16-12+
InChIKeyKJDYILRPNDWKLG-FOWTUZBSSA-N
XLogP2.56
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.56
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-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine (CID 25054455) is (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine is Cc1cncn1CCCCN/C(=C\[N+](=O)[O-])NC1CCCCC1.
What is the InChIKey of (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine?
The InChIKey is KJDYILRPNDWKLG-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-14-11-17-13-20(14)10-6-5-9-18-16(12-21(22)23)19-15-7-3-2-4-8-15/h11-13,15,18-19H,2-10H2,1H3/b16-12+.
What are the key properties of (E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine?
(E)-1-N'-cyclohexyl-1-N-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine has a molecular weight of 321.42 g/mol, XLogP of 2.56, 9 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-[4-(5-methylimidazol-1-yl)butyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 25054455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).