2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide

C13H17N3O2 — CID 54928768

IUPAC2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide
SMILESNC(=O)CC(N)C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C13H17N3O2/c14-11(6-12(15)17)13(18)16-7-9-5-8-3-1-2-4-10(8)9/h1-4,9,11H,5-7,14H2,(H2,15,17)(H,16,18)
InChIKeyXJUGPOBXPXINBQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP-0.35
Rot. Bonds5

About 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide

2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide (PubChem CID 54928768) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide.

Molecular Properties

Compound Name2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide
PubChem CID54928768
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide
SMILESNC(=O)CC(N)C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C13H17N3O2/c14-11(6-12(15)17)13(18)16-7-9-5-8-3-1-2-4-10(8)9/h1-4,9,11H,5-7,14H2,(H2,15,17)(H,16,18)
InChIKeyXJUGPOBXPXINBQ-UHFFFAOYSA-N
XLogP-0.35
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide
CID 77133118
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(4-methylphenyl)acetamide
CID 106151376
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-cyano-2-phenylacetamide
CID 66408451
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
1-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclobutane-1-carboxamide
CID 81179569
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)oxane-4-carboxamide
CID 115294070

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide?
The IUPAC name of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide (CID 54928768) is 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide.
What is the SMILES notation for 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide?
The canonical SMILES for 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide is NC(=O)CC(N)C(=O)NCC1Cc2ccccc21.
What is the InChIKey of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide?
The InChIKey is XJUGPOBXPXINBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-11(6-12(15)17)13(18)16-7-9-5-8-3-1-2-4-10(8)9/h1-4,9,11H,5-7,14H2,(H2,15,17)(H,16,18).
What are the key properties of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide?
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide has a molecular weight of 247.30 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanediamide is sourced from PubChem (CID 54928768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).