[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate

C18H22N2O2 — CID 45100292

IUPAC[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate
SMILESC=C1/C(=N/OC(=O)Nc2ccc(C)cc2)CC2CC1C2(C)C
InChIInChI=1S/C18H22N2O2/c1-11-5-7-14(8-6-11)19-17(21)22-20-16-10-13-9-15(12(16)2)18(13,3)4/h5-8,13,15H,2,9-10H2,1,3-4H3,(H,19,21)/b20-16+
InChIKeyDYPOGWKRZPIPFG-CAPFRKAQSA-N
MW298.39 g/mol
LogP4.52
Rot. Bonds2

About [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate

[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate (PubChem CID 45100292) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate
PubChem CID45100292
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate
SMILESC=C1/C(=N/OC(=O)Nc2ccc(C)cc2)CC2CC1C2(C)C
InChIInChI=1S/C18H22N2O2/c1-11-5-7-14(8-6-11)19-17(21)22-20-16-10-13-9-15(12(16)2)18(13,3)4/h5-8,13,15H,2,9-10H2,1,3-4H3,(H,19,21)/b20-16+
InChIKeyDYPOGWKRZPIPFG-CAPFRKAQSA-N
XLogP4.52
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate?
The IUPAC name of [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate (CID 45100292) is [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate is C=C1/C(=N/OC(=O)Nc2ccc(C)cc2)CC2CC1C2(C)C.
What is the InChIKey of [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate?
The InChIKey is DYPOGWKRZPIPFG-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-11-5-7-14(8-6-11)19-17(21)22-20-16-10-13-9-15(12(16)2)18(13,3)4/h5-8,13,15H,2,9-10H2,1,3-4H3,(H,19,21)/b20-16+.
What are the key properties of [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate?
[(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate has a molecular weight of 298.39 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanylidene)amino] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 45100292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).