4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine

C23H31N3O2 — CID 174319016

IUPAC4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine
SMILESCCC(C)(C)CC(C)CN.NC(=O)c1ccc(C(=O)n2c3ccc2cc3)cc1
InChIInChI=1S/C14H10N2O2.C9H21N/c15-13(17)9-1-3-10(4-2-9)14(18)16-11-5-6-12(16)8-7-11;1-5-9(3,4)6-8(2)7-10/h1-8H,(H2,15,17);8H,5-7,10H2,1-4H3
InChIKeyYMXSEJZPZUWKKG-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.27
Rot. Bonds6

About 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine

4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine (PubChem CID 174319016) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine.

Molecular Properties

Compound Name4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine
PubChem CID174319016
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine
SMILESCCC(C)(C)CC(C)CN.NC(=O)c1ccc(C(=O)n2c3ccc2cc3)cc1
InChIInChI=1S/C14H10N2O2.C9H21N/c15-13(17)9-1-3-10(4-2-9)14(18)16-11-5-6-12(16)8-7-11;1-5-9(3,4)6-8(2)7-10/h1-8H,(H2,15,17);8H,5-7,10H2,1-4H3
InChIKeyYMXSEJZPZUWKKG-UHFFFAOYSA-N
XLogP4.27
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine with MolForge

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Related Compounds

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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;2,4,4-trimethylhexan-1-amine?
The IUPAC name of 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine (CID 174319016) is 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine.
What is the SMILES notation for 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine?
The canonical SMILES for 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine is CCC(C)(C)CC(C)CN.NC(=O)c1ccc(C(=O)n2c3ccc2cc3)cc1.
What is the InChIKey of 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine?
The InChIKey is YMXSEJZPZUWKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C9H21N/c15-13(17)9-1-3-10(4-2-9)14(18)16-11-5-6-12(16)8-7-11;1-5-9(3,4)6-8(2)7-10/h1-8H,(H2,15,17);8H,5-7,10H2,1-4H3.
What are the key properties of 4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine?
4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;2,4,4-trimethylhexan-1-amine has a molecular weight of 381.52 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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;2,4,4-trimethylhexan-1-amine is sourced from PubChem (CID 174319016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).