2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide

C16H17N3O — CID 61111657

IUPAC2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2Cc3ccccc32)c(N)c1
InChIInChI=1S/C16H17N3O/c17-12-5-6-14(15(18)8-12)16(20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17-18H2,(H,19,20)
InChIKeyCBRWGLFKZIWIKH-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.92
Rot. Bonds3

About 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide

2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide (PubChem CID 61111657) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide.

Molecular Properties

Compound Name2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
PubChem CID61111657
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
SMILESNc1ccc(C(=O)NCC2Cc3ccccc32)c(N)c1
InChIInChI=1S/C16H17N3O/c17-12-5-6-14(15(18)8-12)16(20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17-18H2,(H,19,20)
InChIKeyCBRWGLFKZIWIKH-UHFFFAOYSA-N
XLogP1.92
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide
CID 79719160
5-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-difluorobenzamide
CID 61111839
5-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dichlorobenzamide
CID 107184150
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methoxybenzamide
CID 61111294
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluorobenzamide
CID 66409561
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-4-chlorobenzamide
CID 103764250
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-dichloropyridine-3-carboxamide
CID 106993314
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
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688514
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(furan-2-yl)-2-oxo-1H-pyridine-3-carboxamide
CID 95977432

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide?
The IUPAC name of 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide (CID 61111657) is 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide.
What is the SMILES notation for 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide?
The canonical SMILES for 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide is Nc1ccc(C(=O)NCC2Cc3ccccc32)c(N)c1.
What is the InChIKey of 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide?
The InChIKey is CBRWGLFKZIWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-12-5-6-14(15(18)8-12)16(20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,17-18H2,(H,19,20).
What are the key properties of 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide?
2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide has a molecular weight of 267.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide is sourced from PubChem (CID 61111657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).