N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

C29H36N4O3 — CID 68651501

About N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (PubChem CID 68651501) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
• PubChem CID: 68651501
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
• SMILES: Cc1[nH]c(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(C)(C)C
• InChI: InChI=1S/C29H36N4O3/c1-18(2)36-25-12-11-22(16-23(25)17-30)28(35)32-24(13-14-34)15-20-7-9-21(10-8-20)27-31-19(3)26(33-27)29(4,5)6/h7-12,16,18,24,34H,13-15H2,1-6H3,(H,31,33)(H,32,35)
• InChIKey: VWLJPGYFMQKVSI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 111.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

The IUPAC name of N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (CID 68651501) is N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is Cc1[nH]c(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)nc1C(C)(C)C.

What is the InChIKey of N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

The InChIKey is VWLJPGYFMQKVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-18(2)36-25-12-11-22(16-23(25)17-30)28(35)32-24(13-14-34)15-20-7-9-21(10-8-20)27-31-19(3)26(33-27)29(4,5)6/h7-12,16,18,24,34H,13-15H2,1-6H3,(H,31,33)(H,32,35).

What are the key properties of N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?

N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide has a molecular weight of 488.63 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is sourced from PubChem (CID 68651501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).