4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide

C21H27N7O — CID 69284932

IUPAC4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(N2N=CCN2)c1
InChIInChI=1S/C21H27N7O/c22-18-6-1-2-7-19(18)26-15-8-9-17(21(23)29)20(13-15)27-14-4-3-5-16(12-14)28-24-10-11-25-28/h3-5,8-10,12-13,18-19,25-27H,1-2,6-7,11,22H2,(H2,23,29)/t18-,19+/m0/s1
InChIKeyHPXXFHJXNCCKOF-RBUKOAKNSA-N
MW393.50 g/mol
LogP2.52
Rot. Bonds6

About 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide (PubChem CID 69284932) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide.

Molecular Properties

Compound Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide
PubChem CID69284932
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide
SMILESNC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(N2N=CCN2)c1
InChIInChI=1S/C21H27N7O/c22-18-6-1-2-7-19(18)26-15-8-9-17(21(23)29)20(13-15)27-14-4-3-5-16(12-14)28-24-10-11-25-28/h3-5,8-10,12-13,18-19,25-27H,1-2,6-7,11,22H2,(H2,23,29)/t18-,19+/m0/s1
InChIKeyHPXXFHJXNCCKOF-RBUKOAKNSA-N
XLogP2.52
TPSA120.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide?
The IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide (CID 69284932) is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide.
What is the SMILES notation for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide?
The canonical SMILES for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide is NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(N2N=CCN2)c1.
What is the InChIKey of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide?
The InChIKey is HPXXFHJXNCCKOF-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27N7O/c22-18-6-1-2-7-19(18)26-15-8-9-17(21(23)29)20(13-15)27-14-4-3-5-16(12-14)28-24-10-11-25-28/h3-5,8-10,12-13,18-19,25-27H,1-2,6-7,11,22H2,(H2,23,29)/t18-,19+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide?
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide has a molecular weight of 393.50 g/mol, XLogP of 2.52, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(1,5-dihydrotriazol-2-yl)anilino]benzamide is sourced from PubChem (CID 69284932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).