3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide

C22H30ClN5O3 — CID 10049304

About 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide

3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide (PubChem CID 10049304) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide
• PubChem CID: 10049304
• Molecular Formula: C22H30ClN5O3
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.20
• IUPAC Name: 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide
• SMILES: COCc1ncc(C(=O)NC2CCN(C(C)C)CC2)n1CC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C22H30ClN5O3/c1-15(2)27-10-8-18(9-11-27)26-22(30)19-12-24-20(14-31-3)28(19)13-21(29)25-17-6-4-16(23)5-7-17/h4-7,12,15,18H,8-11,13-14H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: OXDJGLQWXNQYAT-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

The IUPAC name of 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide (CID 10049304) is 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide.

What is the SMILES notation for 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

The canonical SMILES for 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide is COCc1ncc(C(=O)NC2CCN(C(C)C)CC2)n1CC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

The InChIKey is OXDJGLQWXNQYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-15(2)27-10-8-18(9-11-27)26-22(30)19-12-24-20(14-31-3)28(19)13-21(29)25-17-6-4-16(23)5-7-17/h4-7,12,15,18H,8-11,13-14H2,1-3H3,(H,25,29)(H,26,30).

What are the key properties of 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide is sourced from PubChem (CID 10049304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).