tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine

C89H125N15O5 — CID 158815928

About tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine

tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine (PubChem CID 158815928) has the molecular formula C89H125N15O5 and a molecular weight of 1485.08 g/mol. Its IUPAC name is tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine.

Molecular Properties

• Compound Name: tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine
• PubChem CID: 158815928
• Molecular Formula: C89H125N15O5
• Molecular Weight: 1485.08 g/mol
• Exact Mass: 1484.00
• IUPAC Name: tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine
• SMILES: CCC(CC)Nc1cc(-c2nc(C)no2)cnc1NC1CCCCC1.Cc1cccc(C)c1CNc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2.Cc1coc(-c2ccc(NC3CCCCC3)c(NC3CCCCC3)c2)n1.Cc1noc(-c2cnc(NC3CCCC3)c(NC3CCCC3)c2)n1
• InChI: InChI=1S/C30H40N2O2.C22H31N3O.C19H29N5O.C18H25N5O/c1-19-7-6-8-20(2)25(19)18-31-27-14-24(28(33)34-29(3,4)5)9-10-26(27)32-30-15-21-11-22(16-30)13-23(12-21)17-30;1-16-15-26-22(23-16)17-12-13-20(24-18-8-4-2-5-9-18)21(14-17)25-19-10-6-3-7-11-19;1-4-15(5-2)22-17-11-14(19-21-13(3)24-25-19)12-20-18(17)23-16-9-7-6-8-10-16;1-12-20-18(24-23-12)13-10-16(21-14-6-2-3-7-14)17(19-11-13)22-15-8-4-5-9-15/h6-10,14,21-23,31-32H,11-13,15-18H2,1-5H3;12-15,18-19,24-25H,2-11H2,1H3;11-12,15-16,22H,4-10H2,1-3H3,(H,20,23);10-11,14-15,21H,2-9H2,1H3,(H,19,22)
• InChIKey: IVGNBWDQCMWYHI-UHFFFAOYSA-N
• XLogP: 22.32
• TPSA: 252.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1485.08
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine?

The IUPAC name of tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine (CID 158815928) is tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine.

What is the SMILES notation for tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine?

The canonical SMILES for tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine is CCC(CC)Nc1cc(-c2nc(C)no2)cnc1NC1CCCCC1.Cc1cccc(C)c1CNc1cc(C(=O)OC(C)(C)C)ccc1NC12CC3CC(CC(C3)C1)C2.Cc1coc(-c2ccc(NC3CCCCC3)c(NC3CCCCC3)c2)n1.Cc1noc(-c2cnc(NC3CCCC3)c(NC3CCCC3)c2)n1.

What is the InChIKey of tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine?

The InChIKey is IVGNBWDQCMWYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2.C22H31N3O.C19H29N5O.C18H25N5O/c1-19-7-6-8-20(2)25(19)18-31-27-14-24(28(33)34-29(3,4)5)9-10-26(27)32-30-15-21-11-22(16-30)13-23(12-21)17-30;1-16-15-26-22(23-16)17-12-13-20(24-18-8-4-2-5-9-18)21(14-17)25-19-10-6-3-7-11-19;1-4-15(5-2)22-17-11-14(19-21-13(3)24-25-19)12-20-18(17)23-16-9-7-6-8-10-16;1-12-20-18(24-23-12)13-10-16(21-14-6-2-3-7-14)17(19-11-13)22-15-8-4-5-9-15/h6-10,14,21-23,31-32H,11-13,15-18H2,1-5H3;12-15,18-19,24-25H,2-11H2,1H3;11-12,15-16,22H,4-10H2,1-3H3,(H,20,23);10-11,14-15,21H,2-9H2,1H3,(H,19,22).

What are the key properties of tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine?

tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine has a molecular weight of 1485.08 g/mol, XLogP of 22.32, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1-adamantylamino)-3-[(2,6-dimethylphenyl)methylamino]benzoate;2-N-cyclohexyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3-N-pentan-3-ylpyridine-2,3-diamine;1-N,2-N-dicyclohexyl-4-(4-methyl-1,3-oxazol-2-yl)benzene-1,2-diamine;2-N,3-N-dicyclopentyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-2,3-diamine is sourced from PubChem (CID 158815928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).