N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C21H25N3O4 — CID 6127807

IUPACN-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)Cc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)13-17-10-15(6-8-18(17)26-3)12-22-23-21(25)16-7-9-19-20(11-16)28-14-27-19/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)/b22-12-
InChIKeyAQFMRFZHPUUEOG-UUYOSTAYSA-N
MW383.45 g/mol
LogP3.03
Rot. Bonds8

About N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6127807) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6127807
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)Cc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)ccc1OC
InChIInChI=1S/C21H25N3O4/c1-4-24(5-2)13-17-10-15(6-8-18(17)26-3)12-22-23-21(25)16-7-9-19-20(11-16)28-14-27-19/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)/b22-12-
InChIKeyAQFMRFZHPUUEOG-UUYOSTAYSA-N
XLogP3.03
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.03
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-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6873437
N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6264010
N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592801
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]urea
CID 168532425
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 905733
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6127807) is N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is CCN(CC)Cc1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)ccc1OC.
What is the InChIKey of N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AQFMRFZHPUUEOG-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-24(5-2)13-17-10-15(6-8-18(17)26-3)12-22-23-21(25)16-7-9-19-20(11-16)28-14-27-19/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)/b22-12-.
What are the key properties of N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6127807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).