N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide

C19H20N2O3 — CID 3616395

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
SMILESCC(=NNC(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O3/c1-12(2)14-4-6-15(7-5-14)19(22)21-20-13(3)16-8-9-17-18(10-16)24-11-23-17/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyFXLKWZCMMYAJQA-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.69
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide (PubChem CID 3616395) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
PubChem CID3616395
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
SMILESCC(=NNC(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O3/c1-12(2)14-4-6-15(7-5-14)19(22)21-20-13(3)16-8-9-17-18(10-16)24-11-23-17/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyFXLKWZCMMYAJQA-UHFFFAOYSA-N
XLogP3.69
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.69
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)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-hydroxy-3,5-di(propan-2-yl)benzamide
CID 4581452
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-3-carboxamide
CID 6261518
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 42991318
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide (CID 3616395) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide is CC(=NNC(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide?
The InChIKey is FXLKWZCMMYAJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12(2)14-4-6-15(7-5-14)19(22)21-20-13(3)16-8-9-17-18(10-16)24-11-23-17/h4-10,12H,11H2,1-3H3,(H,21,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide has a molecular weight of 324.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide is sourced from PubChem (CID 3616395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).