4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide

C16H17N3O — CID 66396196

IUPAC4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide
SMILESNC(=O)c1ccc(N)c(NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H17N3O/c17-14-6-5-11(16(18)20)8-15(14)19-9-12-7-10-3-1-2-4-13(10)12/h1-6,8,12,19H,7,9,17H2,(H2,18,20)
InChIKeyHKOZLWMWJLULOH-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.12
Rot. Bonds4

About 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide

4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide (PubChem CID 66396196) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide.

Molecular Properties

Compound Name4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide
PubChem CID66396196
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide
SMILESNC(=O)c1ccc(N)c(NCC2Cc3ccccc32)c1
InChIInChI=1S/C16H17N3O/c17-14-6-5-11(16(18)20)8-15(14)19-9-12-7-10-3-1-2-4-13(10)12/h1-6,8,12,19H,7,9,17H2,(H2,18,20)
InChIKeyHKOZLWMWJLULOH-UHFFFAOYSA-N
XLogP2.12
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.12
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

4-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzamide
CID 63356612
4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
CID 102664711
4-amino-3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzamide
CID 79353564
1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
CID 66396180
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81038764
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzenesulfonamide
CID 61113853
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide
CID 66408888
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
3-(2-acetamidoethylamino)-4-aminobenzamide
CID 63356051
2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
CID 61111657
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate
CID 82787273

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide?
The IUPAC name of 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide (CID 66396196) is 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide.
What is the SMILES notation for 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide?
The canonical SMILES for 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide is NC(=O)c1ccc(N)c(NCC2Cc3ccccc32)c1.
What is the InChIKey of 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide?
The InChIKey is HKOZLWMWJLULOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-14-6-5-11(16(18)20)8-15(14)19-9-12-7-10-3-1-2-4-13(10)12/h1-6,8,12,19H,7,9,17H2,(H2,18,20).
What are the key properties of 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide?
4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide has a molecular weight of 267.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzamide is sourced from PubChem (CID 66396196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).