[(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate

C21H28N2O2 — CID 42695195

IUPAC[(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O/N=C1C(=C/c2ccccc2)/C2CCC/1(C)C2(C)C
InChIInChI=1S/C21H28N2O2/c1-14(2)22-19(24)25-23-18-16(13-15-9-7-6-8-10-15)17-11-12-21(18,5)20(17,3)4/h6-10,13-14,17H,11-12H2,1-5H3,(H,22,24)/b16-13+,23-18-
InChIKeyLKQXPKAVQCKEFO-CMMBLOJCSA-N
MW340.47 g/mol
LogP5.02
Rot. Bonds3

About [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate

[(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate (PubChem CID 42695195) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate
PubChem CID42695195
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O/N=C1C(=C/c2ccccc2)/C2CCC/1(C)C2(C)C
InChIInChI=1S/C21H28N2O2/c1-14(2)22-19(24)25-23-18-16(13-15-9-7-6-8-10-15)17-11-12-21(18,5)20(17,3)4/h6-10,13-14,17H,11-12H2,1-5H3,(H,22,24)/b16-13+,23-18-
InChIKeyLKQXPKAVQCKEFO-CMMBLOJCSA-N
XLogP5.02
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.02
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 [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate?
The IUPAC name of [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate (CID 42695195) is [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate.
What is the SMILES notation for [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate?
The canonical SMILES for [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate is CC(C)NC(=O)O/N=C1C(=C/c2ccccc2)/C2CCC/1(C)C2(C)C.
What is the InChIKey of [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate?
The InChIKey is LKQXPKAVQCKEFO-CMMBLOJCSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14(2)22-19(24)25-23-18-16(13-15-9-7-6-8-10-15)17-11-12-21(18,5)20(17,3)4/h6-10,13-14,17H,11-12H2,1-5H3,(H,22,24)/b16-13+,23-18-.
What are the key properties of [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate?
[(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate has a molecular weight of 340.47 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3E)-3-benzylidene-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] N-propan-2-ylcarbamate is sourced from PubChem (CID 42695195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).