[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate

C24H31NO4 — CID 23351885

IUPAC[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O/N=C1C(=C\c2ccc3c(c2)OCO3)\[C@H]2CC[C@@]\1(C)C2(C)C
InChIInChI=1S/C24H31NO4/c1-22(2,3)13-20(26)29-25-21-16(17-9-10-24(21,6)23(17,4)5)11-15-7-8-18-19(12-15)28-14-27-18/h7-8,11-12,17H,9-10,13-14H2,1-6H3/b16-11+,25-21+/t17-,24-/m1/s1
InChIKeyAWFAWEQOKJLZQG-JCABICQKSA-N
MW397.52 g/mol
LogP5.59
Rot. Bonds3

About [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate

[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate (PubChem CID 23351885) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate
PubChem CID23351885
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O/N=C1C(=C\c2ccc3c(c2)OCO3)\[C@H]2CC[C@@]\1(C)C2(C)C
InChIInChI=1S/C24H31NO4/c1-22(2,3)13-20(26)29-25-21-16(17-9-10-24(21,6)23(17,4)5)11-15-7-8-18-19(12-15)28-14-27-18/h7-8,11-12,17H,9-10,13-14H2,1-6H3/b16-11+,25-21+/t17-,24-/m1/s1
InChIKeyAWFAWEQOKJLZQG-JCABICQKSA-N
XLogP5.59
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
CID 5106847
[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
CID 7295924
[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 22575100
[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate
CID 4235661
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 134100742
(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 134991844
(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
CID 2728136
trimethyl-[2-methyl-4-[(Z)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]azanium
CID 98048578
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 3013334
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate?
The IUPAC name of [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate (CID 23351885) is [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate.
What is the SMILES notation for [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate?
The canonical SMILES for [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)O/N=C1C(=C\c2ccc3c(c2)OCO3)\[C@H]2CC[C@@]\1(C)C2(C)C.
What is the InChIKey of [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate?
The InChIKey is AWFAWEQOKJLZQG-JCABICQKSA-N. The full InChI is InChI=1S/C24H31NO4/c1-22(2,3)13-20(26)29-25-21-16(17-9-10-24(21,6)23(17,4)5)11-15-7-8-18-19(12-15)28-14-27-18/h7-8,11-12,17H,9-10,13-14H2,1-6H3/b16-11+,25-21+/t17-,24-/m1/s1.
What are the key properties of [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate?
[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate has a molecular weight of 397.52 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate is sourced from PubChem (CID 23351885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).