(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide

C26H35Cl2N7O2 — CID 11192060

About (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 11192060) has the molecular formula C26H35Cl2N7O2 and a molecular weight of 548.52 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 11192060
• Molecular Formula: C26H35Cl2N7O2
• Molecular Weight: 548.52 g/mol
• Exact Mass: 547.22
• IUPAC Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide
• SMILES: Cn1nc(C2CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C3CCCCC3)CC2)cc1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H35Cl2N7O2/c1-34-21(18-8-5-9-19(27)23(18)28)14-20(33-34)16-10-12-35(13-11-16)22(36)15-31-25(37)24(32-26(29)30)17-6-3-2-4-7-17/h5,8-9,14,16-17,24H,2-4,6-7,10-13,15H2,1H3,(H,31,37)(H4,29,30,32)/t24-/m1/s1
• InChIKey: LJMYIEPLFHMHEH-XMMPIXPASA-N
• XLogP: 3.44
• TPSA: 131.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide?

The IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide (CID 11192060) is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide?

The canonical SMILES for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide is Cn1nc(C2CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C3CCCCC3)CC2)cc1-c1cccc(Cl)c1Cl.

What is the InChIKey of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide?

The InChIKey is LJMYIEPLFHMHEH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35Cl2N7O2/c1-34-21(18-8-5-9-19(27)23(18)28)14-20(33-34)16-10-12-35(13-11-16)22(36)15-31-25(37)24(32-26(29)30)17-6-3-2-4-7-17/h5,8-9,14,16-17,24H,2-4,6-7,10-13,15H2,1H3,(H,31,37)(H4,29,30,32)/t24-/m1/s1.

What are the key properties of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide?

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 548.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[5-(2,3-dichlorophenyl)-1-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 11192060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).