N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C19H18N4O3 — CID 9233779

IUPACN-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H18N4O3/c1-23(10-2-9-20)16-6-3-14(4-7-16)12-21-22-19(24)15-5-8-17-18(11-15)26-13-25-17/h3-8,11-12H,2,10,13H2,1H3,(H,22,24)/b21-12-
InChIKeyVXCMLNOWXJBGRA-MTJSOVHGSA-N
MW350.38 g/mol
LogP2.53
Rot. Bonds6

About N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 9233779) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID9233779
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H18N4O3/c1-23(10-2-9-20)16-6-3-14(4-7-16)12-21-22-19(24)15-5-8-17-18(11-15)26-13-25-17/h3-8,11-12H,2,10,13H2,1H3,(H,22,24)/b21-12-
InChIKeyVXCMLNOWXJBGRA-MTJSOVHGSA-N
XLogP2.53
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1371516
N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592801
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026537
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4077839
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 9233779) is N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is CN(CCC#N)c1ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VXCMLNOWXJBGRA-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-23(10-2-9-20)16-6-3-14(4-7-16)12-21-22-19(24)15-5-8-17-18(11-15)26-13-25-17/h3-8,11-12H,2,10,13H2,1H3,(H,22,24)/b21-12-.
What are the key properties of N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9233779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).