N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide

C31H42N8O4 — CID 54141254

About N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide

N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 54141254) has the molecular formula C31H42N8O4 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 54141254
• Molecular Formula: C31H42N8O4
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.33
• IUPAC Name: N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
• SMILES: COc1ccc(CCNC(=O)CC2CN(C(=O)NC3CCCCC3)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1OC
• InChI: InChI=1S/C31H42N8O4/c1-22-17-28(36-30(34-22)38-14-13-32-21-38)39-16-15-37(31(41)35-24-7-5-4-6-8-24)20-25(39)19-29(40)33-12-11-23-9-10-26(42-2)27(18-23)43-3/h9-10,13-14,17-18,21,24-25H,4-8,11-12,15-16,19-20H2,1-3H3,(H,33,40)(H,35,41)
• InChIKey: OBGNUEIBAWEULM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide (CID 54141254) is N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide?

The canonical SMILES for N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide is COc1ccc(CCNC(=O)CC2CN(C(=O)NC3CCCCC3)CCN2c2cc(C)nc(-n3ccnc3)n2)cc1OC.

What is the InChIKey of N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide?

The InChIKey is OBGNUEIBAWEULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N8O4/c1-22-17-28(36-30(34-22)38-14-13-32-21-38)39-16-15-37(31(41)35-24-7-5-4-6-8-24)20-25(39)19-29(40)33-12-11-23-9-10-26(42-2)27(18-23)43-3/h9-10,13-14,17-18,21,24-25H,4-8,11-12,15-16,19-20H2,1-3H3,(H,33,40)(H,35,41).

What are the key properties of N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide?

N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 54141254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).