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

C25H34Cl2N8O2 — CID 59087159

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

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 59087159) has the molecular formula C25H34Cl2N8O2 and a molecular weight of 549.51 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 59087159
• Molecular Formula: C25H34Cl2N8O2
• Molecular Weight: 549.51 g/mol
• Exact Mass: 548.22
• IUPAC Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide
• SMILES: Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CC1
• InChI: InChI=1S/C25H34Cl2N8O2/c1-33-20(14-19(32-33)17-8-5-9-18(26)22(17)27)34-10-12-35(13-11-34)21(36)15-30-24(37)23(31-25(28)29)16-6-3-2-4-7-16/h5,8-9,14,16,23H,2-4,6-7,10-13,15H2,1H3,(H,30,37)(H4,28,29,31)/t23-/m1/s1
• InChIKey: VXMXXUGNMODMHN-HSZRJFAPSA-N
• XLogP: 2.38
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide?

The IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide (CID 59087159) is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide.

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

The canonical SMILES for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide is Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CC1.

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

The InChIKey is VXMXXUGNMODMHN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34Cl2N8O2/c1-33-20(14-19(32-33)17-8-5-9-18(26)22(17)27)34-10-12-35(13-11-34)21(36)15-30-24(37)23(31-25(28)29)16-6-3-2-4-7-16/h5,8-9,14,16,23H,2-4,6-7,10-13,15H2,1H3,(H,30,37)(H4,28,29,31)/t23-/m1/s1.

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

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 549.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 59087159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).