N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

C31H42N4O3 — CID 18888822

About N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 18888822) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 18888822
• Molecular Formula: C31H42N4O3
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.33
• IUPAC Name: N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• SMILES: CCc1cccc(C)c1N(C(=O)Cn1c(CCNC(=O)C2CCCCC2)nc2ccccc21)C(C)COC
• InChI: InChI=1S/C31H42N4O3/c1-5-24-15-11-12-22(2)30(24)35(23(3)21-38-4)29(36)20-34-27-17-10-9-16-26(27)33-28(34)18-19-32-31(37)25-13-7-6-8-14-25/h9-12,15-17,23,25H,5-8,13-14,18-21H2,1-4H3,(H,32,37)
• InChIKey: VILZWTUCTIHCRE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (CID 18888822) is N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is CCc1cccc(C)c1N(C(=O)Cn1c(CCNC(=O)C2CCCCC2)nc2ccccc21)C(C)COC.

What is the InChIKey of N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is VILZWTUCTIHCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-5-24-15-11-12-22(2)30(24)35(23(3)21-38-4)29(36)20-34-27-17-10-9-16-26(27)33-28(34)18-19-32-31(37)25-13-7-6-8-14-25/h9-12,15-17,23,25H,5-8,13-14,18-21H2,1-4H3,(H,32,37).

What are the key properties of N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 518.70 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 18888822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).