N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide

C22H25N3O4 — CID 45109635

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide
SMILESCCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H25N3O4/c1-2-3-4-5-9-21(26)24-18-8-6-7-17(13-18)22(27)25-23-14-16-10-11-19-20(12-16)29-15-28-19/h6-8,10-14H,2-5,9,15H2,1H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyAIVLXNYYVMLRGF-OEAKJJBVSA-N
MW395.46 g/mol
LogP4.09
Rot. Bonds9

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide (PubChem CID 45109635) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide
PubChem CID45109635
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide
SMILESCCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H25N3O4/c1-2-3-4-5-9-21(26)24-18-8-6-7-17(13-18)22(27)25-23-14-16-10-11-19-20(12-16)29-15-28-19/h6-8,10-14H,2-5,9,15H2,1H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyAIVLXNYYVMLRGF-OEAKJJBVSA-N
XLogP4.09
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
3-(heptanoylamino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 45109011
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
[4-[[[3-(heptanoylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6733357
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(E)-[3,5-bis(phenylmethoxy)phenyl]methylideneamino]-3-(heptanoylamino)benzamide
CID 45109580
N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-(3-chlorophenyl)propanediamide
CID 92864199
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
3-(heptanoylamino)-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 135414090

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide (CID 45109635) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide is CCCCCCC(=O)Nc1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide?
The InChIKey is AIVLXNYYVMLRGF-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-3-4-5-9-21(26)24-18-8-6-7-17(13-18)22(27)25-23-14-16-10-11-19-20(12-16)29-15-28-19/h6-8,10-14H,2-5,9,15H2,1H3,(H,24,26)(H,25,27)/b23-14+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide has a molecular weight of 395.46 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(heptanoylamino)benzamide is sourced from PubChem (CID 45109635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).