4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine

C20H26N4O2 — CID 174496397

IUPAC4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine
SMILESNC(=O)c1ccc(C(=O)n2c3ccc2cc3)cc1.NCCCCCCN
InChIInChI=1S/C14H10N2O2.C6H16N2/c15-13(17)9-1-3-10(4-2-9)14(18)16-11-5-6-12(16)8-7-11;7-5-3-1-2-4-6-8/h1-8H,(H2,15,17);1-8H2
InChIKeyCRZNIQWTNLWXRC-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.33
Rot. Bonds7

About 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine

4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine (PubChem CID 174496397) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine.

Molecular Properties

Compound Name4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine
PubChem CID174496397
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine
SMILESNC(=O)c1ccc(C(=O)n2c3ccc2cc3)cc1.NCCCCCCN
InChIInChI=1S/C14H10N2O2.C6H16N2/c15-13(17)9-1-3-10(4-2-9)14(18)16-11-5-6-12(16)8-7-11;7-5-3-1-2-4-6-8/h1-8H,(H2,15,17);1-8H2
InChIKeyCRZNIQWTNLWXRC-UHFFFAOYSA-N
XLogP2.33
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine?
The IUPAC name of 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine (CID 174496397) is 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine is NC(=O)c1ccc(C(=O)n2c3ccc2cc3)cc1.NCCCCCCN.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine?
The InChIKey is CRZNIQWTNLWXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C6H16N2/c15-13(17)9-1-3-10(4-2-9)14(18)16-11-5-6-12(16)8-7-11;7-5-3-1-2-4-6-8/h1-8H,(H2,15,17);1-8H2.
What are the key properties of 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine?
4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine has a molecular weight of 354.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine is sourced from PubChem (CID 174496397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).