2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide

C27H36N6O4 — CID 3179394

About 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide

2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide (PubChem CID 3179394) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide
• PubChem CID: 3179394
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide
• SMILES: CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)C(C)C(=O)NCCC(C)C)cc1
• InChI: InChI=1S/C27H36N6O4/c1-7-20-8-11-22(12-9-20)33(19(4)27(35)28-15-14-18(2)3)25(34)17-32-30-26(29-31-32)21-10-13-23(36-5)24(16-21)37-6/h8-13,16,18-19H,7,14-15,17H2,1-6H3,(H,28,35)
• InChIKey: RHVQKMSABRBBOH-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide?

The IUPAC name of 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide (CID 3179394) is 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide.

What is the SMILES notation for 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide?

The canonical SMILES for 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide is CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)C(C)C(=O)NCCC(C)C)cc1.

What is the InChIKey of 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide?

The InChIKey is RHVQKMSABRBBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-7-20-8-11-22(12-9-20)33(19(4)27(35)28-15-14-18(2)3)25(34)17-32-30-26(29-31-32)21-10-13-23(36-5)24(16-21)37-6/h8-13,16,18-19H,7,14-15,17H2,1-6H3,(H,28,35).

What are the key properties of 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide?

2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide has a molecular weight of 508.62 g/mol, XLogP of 3.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-ethylanilino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 3179394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).