[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate

C19H25N3O3 — CID 23931388

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H25N3O3/c20-15-4-14(5-16(21)6-15)18(24)25-10-17(23)22-19-7-11-1-12(8-19)3-13(2-11)9-19/h4-6,11-13H,1-3,7-10,20-21H2,(H,22,23)
InChIKeyCENJPJMOXZEFGN-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.09
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate

[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate (PubChem CID 23931388) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
PubChem CID23931388
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H25N3O3/c20-15-4-14(5-16(21)6-15)18(24)25-10-17(23)22-19-7-11-1-12(8-19)3-13(2-11)9-19/h4-6,11-13H,1-3,7-10,20-21H2,(H,22,23)
InChIKeyCENJPJMOXZEFGN-UHFFFAOYSA-N
XLogP2.09
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
CID 57309710
[2-(1-adamantylamino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 23958857
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712234
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
[2-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-(1-adamantylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414375

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate (CID 23931388) is [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate?
The InChIKey is CENJPJMOXZEFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c20-15-4-14(5-16(21)6-15)18(24)25-10-17(23)22-19-7-11-1-12(8-19)3-13(2-11)9-19/h4-6,11-13H,1-3,7-10,20-21H2,(H,22,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate has a molecular weight of 343.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate is sourced from PubChem (CID 23931388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).