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

C19H21N3O3 — CID 2592801

IUPACN-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21N3O3/c1-3-22(4-2)16-8-5-14(6-9-16)12-20-21-19(23)15-7-10-17-18(11-15)25-13-24-17/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyGCNFCINQKNKFJB-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.03
Rot. Bonds6

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

N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 2592801) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID2592801
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21N3O3/c1-3-22(4-2)16-8-5-14(6-9-16)12-20-21-19(23)15-7-10-17-18(11-15)25-13-24-17/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyGCNFCINQKNKFJB-UHFFFAOYSA-N
XLogP3.03
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.03
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-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1371516
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-[(E)-[4-(diethylamino)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6882997
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]-1,3-benzodioxole-5-carboxamide
CID 9233779
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 5410903
4-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 164880526
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6127807
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 2592801) is N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is CCN(CC)c1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GCNFCINQKNKFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-22(4-2)16-8-5-14(6-9-16)12-20-21-19(23)15-7-10-17-18(11-15)25-13-24-17/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2592801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).