2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide

C22H27N3O4 — CID 119680351

IUPAC2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
SMILESNCCCCCCC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H27N3O4/c23-12-6-2-1-3-9-21(26)25-18-8-5-4-7-17(18)22(27)24-14-16-10-11-19-20(13-16)29-15-28-19/h4-5,7-8,10-11,13H,1-3,6,9,12,14-15,23H2,(H,24,27)(H,25,26)
InChIKeyIFCDIFGNPAWDAW-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.19
Rot. Bonds10

About 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide

2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide (PubChem CID 119680351) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
PubChem CID119680351
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
SMILESNCCCCCCC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H27N3O4/c23-12-6-2-1-3-9-21(26)25-18-8-5-4-7-17(18)22(27)24-14-16-10-11-19-20(13-16)29-15-28-19/h4-5,7-8,10-11,13H,1-3,6,9,12,14-15,23H2,(H,24,27)(H,25,26)
InChIKeyIFCDIFGNPAWDAW-UHFFFAOYSA-N
XLogP3.19
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(furan-2-yl)propanoylamino]benzamide
CID 9441714
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965923
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2-phenylethyl)benzamide
CID 16574742
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzamide
CID 9113968

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
The IUPAC name of 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide (CID 119680351) is 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide.
What is the SMILES notation for 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
The canonical SMILES for 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide is NCCCCCCC(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
The InChIKey is IFCDIFGNPAWDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c23-12-6-2-1-3-9-21(26)25-18-8-5-4-7-17(18)22(27)24-14-16-10-11-19-20(13-16)29-15-28-19/h4-5,7-8,10-11,13H,1-3,6,9,12,14-15,23H2,(H,24,27)(H,25,26).
What are the key properties of 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide?
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide is sourced from PubChem (CID 119680351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).