N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide

C17H16N2O3 — CID 7494635

IUPACN-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](/C=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-12(13-5-3-2-4-6-13)10-18-19-17(20)14-7-8-15-16(9-14)22-11-21-15/h2-10,12H,11H2,1H3,(H,19,20)/b18-10+/t12-/m1/s1
InChIKeyYZGRSAOLUJAPDH-SGEFVQMOSA-N
MW296.33 g/mol
LogP2.93
Rot. Bonds4

About N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide

N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 7494635) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
PubChem CID7494635
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](/C=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-12(13-5-3-2-4-6-13)10-18-19-17(20)14-7-8-15-16(9-14)22-11-21-15/h2-10,12H,11H2,1H3,(H,19,20)/b18-10+/t12-/m1/s1
InChIKeyYZGRSAOLUJAPDH-SGEFVQMOSA-N
XLogP2.93
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.93
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-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
3-fluoro-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 5391559
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7935791
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
2-N,5-N-bis[(Z)-[(2S)-2-phenylpropylidene]amino]furan-2,5-dicarboxamide
CID 40571735
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3-methylbenzamide
CID 840842

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide (CID 7494635) is N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide is C[C@H](/C=N/NC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YZGRSAOLUJAPDH-SGEFVQMOSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12(13-5-3-2-4-6-13)10-18-19-17(20)14-7-8-15-16(9-14)22-11-21-15/h2-10,12H,11H2,1H3,(H,19,20)/b18-10+/t12-/m1/s1.
What are the key properties of N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7494635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).