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

C21H25N3O3 — CID 1371516

IUPACN-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CCC)c1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25N3O3/c1-3-11-24(12-4-2)18-8-5-16(6-9-18)14-22-23-21(25)17-7-10-19-20(13-17)27-15-26-19/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,23,25)
InChIKeyDQABXTDQEPRKRV-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.81
Rot. Bonds8

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

N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 1371516) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID1371516
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCCN(CCC)c1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25N3O3/c1-3-11-24(12-4-2)18-8-5-16(6-9-18)14-22-23-21(25)17-7-10-19-20(13-17)27-15-26-19/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,23,25)
InChIKeyDQABXTDQEPRKRV-UHFFFAOYSA-N
XLogP3.81
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.81
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-(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-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233779
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-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
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
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6127807
N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4544258

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 1371516) is N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is CCCN(CCC)c1ccc(C=NNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DQABXTDQEPRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-11-24(12-4-2)18-8-5-16(6-9-18)14-22-23-21(25)17-7-10-19-20(13-17)27-15-26-19/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,23,25).
What are the key properties of N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dipropylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1371516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).