ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate

C17H29N3O2 — CID 102102827

IUPACethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate
SMILESCCOC(=O)N1C(/C=N/C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C17H29N3O2/c1-2-22-17(21)20-16(13-18-14-9-5-3-6-10-14)19(20)15-11-7-4-8-12-15/h13-16H,2-12H2,1H3/b18-13+
InChIKeyIZWZISXAMGCPIQ-QGOAFFKASA-N
MW307.44 g/mol
LogP3.74
Rot. Bonds4

About ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate

ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate (PubChem CID 102102827) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate
PubChem CID102102827
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nameethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate
SMILESCCOC(=O)N1C(/C=N/C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C17H29N3O2/c1-2-22-17(21)20-16(13-18-14-9-5-3-6-10-14)19(20)15-11-7-4-8-12-15/h13-16H,2-12H2,1H3/b18-13+
InChIKeyIZWZISXAMGCPIQ-QGOAFFKASA-N
XLogP3.74
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate?
The IUPAC name of ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate (CID 102102827) is ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate.
What is the SMILES notation for ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate?
The canonical SMILES for ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate is CCOC(=O)N1C(/C=N/C2CCCCC2)N1C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate?
The InChIKey is IZWZISXAMGCPIQ-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29N3O2/c1-2-22-17(21)20-16(13-18-14-9-5-3-6-10-14)19(20)15-11-7-4-8-12-15/h13-16H,2-12H2,1H3/b18-13+.
What are the key properties of ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate?
ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate has a molecular weight of 307.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-3-(cyclohexyliminomethyl)diaziridine-1-carboxylate is sourced from PubChem (CID 102102827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).