N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide

C18H18N2O3 — CID 9233501

IUPACN-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c1-13(7-8-14-5-3-2-4-6-14)19-20-18(21)15-9-10-16-17(11-15)23-12-22-16/h2-6,9-11H,7-8,12H2,1H3,(H,20,21)/b19-13-
InChIKeySOMDUKPBQNFXAM-UYRXBGFRSA-N
MW310.35 g/mol
LogP3.15
Rot. Bonds5

About N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9233501) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID9233501
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c1-13(7-8-14-5-3-2-4-6-14)19-20-18(21)15-9-10-16-17(11-15)23-12-22-16/h2-6,9-11H,7-8,12H2,1H3,(H,20,21)/b19-13-
InChIKeySOMDUKPBQNFXAM-UYRXBGFRSA-N
XLogP3.15
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.15
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-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-bromobenzamide
CID 4161333
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
CID 7563691
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
N-[2-oxo-2-[(2Z)-2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6281402
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
CID 6243096
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide (CID 9233501) is N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(CCc1ccccc1)=N/NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SOMDUKPBQNFXAM-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(7-8-14-5-3-2-4-6-14)19-20-18(21)15-9-10-16-17(11-15)23-12-22-16/h2-6,9-11H,7-8,12H2,1H3,(H,20,21)/b19-13-.
What are the key properties of N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9233501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).