N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide

C18H22N2O3 — CID 9233201

IUPACN-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C1\CC[C@@H]2CCCC[C@@H]2C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O3/c21-18(14-6-8-16-17(10-14)23-11-22-16)20-19-15-7-5-12-3-1-2-4-13(12)9-15/h6,8,10,12-13H,1-5,7,9,11H2,(H,20,21)/b19-15+/t12-,13+/m0/s1
InChIKeyYAZPTPAFTCXLST-OHXNRXLASA-N
MW314.38 g/mol
LogP3.49
Rot. Bonds2

About N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide

N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9233201) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
PubChem CID9233201
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C1\CC[C@@H]2CCCC[C@@H]2C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N2O3/c21-18(14-6-8-16-17(10-14)23-11-22-16)20-19-15-7-5-12-3-1-2-4-13(12)9-15/h6,8,10,12-13H,1-5,7,9,11H2,(H,20,21)/b19-15+/t12-,13+/m0/s1
InChIKeyYAZPTPAFTCXLST-OHXNRXLASA-N
XLogP3.49
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.49
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-[(E)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233208
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide
CID 9060188
N-[(Z)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide
CID 9215380
N-[(Z)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide
CID 9215377
N-(8-tricyclo[5.2.1.02,6]decanylideneamino)-1,3-benzodioxole-5-carboxamide
CID 71903308
N-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9410613
N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 5128114
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(2R,3S)-2-cyclohexyl-6-oxopiperidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 92571774
4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 9012915
N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 98220984
N-[(E)-[(3R)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 135836843

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide (CID 9233201) is N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C1\CC[C@@H]2CCCC[C@@H]2C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YAZPTPAFTCXLST-OHXNRXLASA-N. The full InChI is InChI=1S/C18H22N2O3/c21-18(14-6-8-16-17(10-14)23-11-22-16)20-19-15-7-5-12-3-1-2-4-13(12)9-15/h6,8,10,12-13H,1-5,7,9,11H2,(H,20,21)/b19-15+/t12-,13+/m0/s1.
What are the key properties of N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9233201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).