4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide

C15H21N3O2 — CID 80714900

IUPAC4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide
SMILESCCNC(=O)c1ccc(N)cc1NC1CC2CCC1O2
InChIInChI=1S/C15H21N3O2/c1-2-17-15(19)11-5-3-9(16)7-12(11)18-13-8-10-4-6-14(13)20-10/h3,5,7,10,13-14,18H,2,4,6,8,16H2,1H3,(H,17,19)
InChIKeyWJCUJOZVNWTCFQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.75
Rot. Bonds4

About 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide

4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide (PubChem CID 80714900) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide.

Molecular Properties

Compound Name4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide
PubChem CID80714900
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide
SMILESCCNC(=O)c1ccc(N)cc1NC1CC2CCC1O2
InChIInChI=1S/C15H21N3O2/c1-2-17-15(19)11-5-3-9(16)7-12(11)18-13-8-10-4-6-14(13)20-10/h3,5,7,10,13-14,18H,2,4,6,8,16H2,1H3,(H,17,19)
InChIKeyWJCUJOZVNWTCFQ-UHFFFAOYSA-N
XLogP1.75
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide
CID 83000141
4-amino-N-ethyl-2-[(2-methyloxolan-3-yl)amino]benzamide
CID 82725625
4-amino-2-[(3,4-dimethylcyclohexyl)amino]-N-ethylbenzamide
CID 64740693
4-amino-N-ethyl-2-(2,3,3-trimethylbutylamino)benzamide
CID 83141974
4-amino-N-ethyl-2-(1,2-oxazol-3-ylmethylamino)benzamide
CID 81171388
3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716270
3-(3-aminophenyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80715748
4-amino-N-ethyl-2-[(4-hydroxyoxan-4-yl)methylamino]benzamide
CID 81133747
4-amino-N-ethyl-2-[(2-methoxy-2-methylpropyl)amino]benzamide
CID 104758824
4-amino-2-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethylbenzamide
CID 106166574
4-amino-N-ethyl-2-[(3-hydroxyoxolan-3-yl)methylamino]benzamide
CID 106099441
4-amino-2-[[2-(hydroxymethyl)cyclopentyl]amino]-N-methylbenzamide
CID 106358913

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide?
The IUPAC name of 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide (CID 80714900) is 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide.
What is the SMILES notation for 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide?
The canonical SMILES for 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide is CCNC(=O)c1ccc(N)cc1NC1CC2CCC1O2.
What is the InChIKey of 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide?
The InChIKey is WJCUJOZVNWTCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-17-15(19)11-5-3-9(16)7-12(11)18-13-8-10-4-6-14(13)20-10/h3,5,7,10,13-14,18H,2,4,6,8,16H2,1H3,(H,17,19).
What are the key properties of 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide?
4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide has a molecular weight of 275.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide is sourced from PubChem (CID 80714900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).