N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C17H17N3O3 — CID 6870699

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O3/c1-20(2)14-6-3-12(4-7-14)10-18-19-17(21)13-5-8-15-16(9-13)23-11-22-15/h3-10H,11H2,1-2H3,(H,19,21)/b18-10+
InChIKeyYOQJEZKIRDCCPQ-VCHYOVAHSA-N
MW311.34 g/mol
LogP2.25
Rot. Bonds4

About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6870699) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6870699
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O3/c1-20(2)14-6-3-12(4-7-14)10-18-19-17(21)13-5-8-15-16(9-13)23-11-22-15/h3-10H,11H2,1-2H3,(H,19,21)/b18-10+
InChIKeyYOQJEZKIRDCCPQ-VCHYOVAHSA-N
XLogP2.25
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-benzylidene-1,3-benzodioxole-5-carbohydrazide
CID 6872189
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
4-(2-Oxo-pyrrolidin-1-yl)-benzoic acid (3-methoxy-benzylidene)-hydrazide
CID 6898294
N-[4-(diethylamino)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 952843
Benzo[1,3]dioxole-5-carboxylic acid (2-methoxy-benzylidene)-hydrazide
CID 6894117
N-{3-[N-(1,3-benzodioxol-5-ylcarbonyl)ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide
CID 5455229
N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylidene]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 135478328
N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6870698
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-dimethylaminophenyl)prop-2-en-1-one
CID 6211243
N'-(Benzo[d][1,3]dioxol-5-ylmethylene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9568251
N-({4-[Bis(2-chloroethyl)amino]phenyl}methylidene)-3,4,5-trimethoxybenzene-1-carbohydrazonic acid
CID 261665
N-[(4-Dimethylaminophenyl)methylideneamino]-3,4,5-trimethoxy-benzamide
CID 285812

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6870699) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YOQJEZKIRDCCPQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-20(2)14-6-3-12(4-7-14)10-18-19-17(21)13-5-8-15-16(9-13)23-11-22-15/h3-10H,11H2,1-2H3,(H,19,21)/b18-10+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6870699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).