methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate

C19H24N2O3 — CID 9371298

IUPACmethyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/C19H24N2O3/c1-18(2)14-9-10-19(18,3)15(11-14)20-21-16(22)12-5-7-13(8-6-12)17(23)24-4/h5-8,14H,9-11H2,1-4H3,(H,21,22)/b20-15-/t14-,19+/m0/s1
InChIKeySJSIUAFQDSUDBL-RJAYILIXSA-N
MW328.41 g/mol
LogP3.41
Rot. Bonds3

About methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate

methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate (PubChem CID 9371298) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
PubChem CID9371298
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Namemethyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)cc1
InChIInChI=1S/C19H24N2O3/c1-18(2)14-9-10-19(18,3)15(11-14)20-21-16(22)12-5-7-13(8-6-12)17(23)24-4/h5-8,14H,9-11H2,1-4H3,(H,21,22)/b20-15-/t14-,19+/m0/s1
InChIKeySJSIUAFQDSUDBL-RJAYILIXSA-N
XLogP3.41
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327983
4-(propan-2-yloxymethyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328126
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9087319
4-(5-methylpyrazol-1-yl)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371945
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 9371123
4-ethoxy-N-[2-oxo-2-[(2Z)-2-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl]benzamide
CID 23327938
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864
3-cyano-N-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9371252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate (CID 9371298) is methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)cc1.
What is the InChIKey of methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate?
The InChIKey is SJSIUAFQDSUDBL-RJAYILIXSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-18(2)14-9-10-19(18,3)15(11-14)20-21-16(22)12-5-7-13(8-6-12)17(23)24-4/h5-8,14H,9-11H2,1-4H3,(H,21,22)/b20-15-/t14-,19+/m0/s1.
What are the key properties of methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate?
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate has a molecular weight of 328.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate is sourced from PubChem (CID 9371298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).