N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide

C27H29ClN6O3 — CID 3178895

About N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide

N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide (PubChem CID 3178895) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
• PubChem CID: 3178895
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)C(C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1
• InChI: InChI=1S/C27H29ClN6O3/c1-17-8-6-7-9-21(17)34(23(35)16-33-31-25(30-32-33)22-15-10-18(2)37-22)24(26(36)29-27(3,4)5)19-11-13-20(28)14-12-19/h6-15,24H,16H2,1-5H3,(H,29,36)
• InChIKey: OAVNNOJXXMEYNG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

The IUPAC name of N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide (CID 3178895) is N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide.

What is the SMILES notation for N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

The canonical SMILES for N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)C(C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1.

What is the InChIKey of N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

The InChIKey is OAVNNOJXXMEYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-17-8-6-7-9-21(17)34(23(35)16-33-31-25(30-32-33)22-15-10-18(2)37-22)24(26(36)29-27(3,4)5)19-11-13-20(28)14-12-19/h6-15,24H,16H2,1-5H3,(H,29,36).

What are the key properties of N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide?

N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide has a molecular weight of 521.02 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(4-chlorophenyl)-2-(2-methyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide is sourced from PubChem (CID 3178895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).