4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen

C32H31N3O4 — CID 160512375

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen (PubChem CID 160512375) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen
• PubChem CID: 160512375
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2ccccn2)cc1.[H][H]
• InChI: InChI=1S/C32H29N3O4.H2/c1-21-5-11-26(35-31(37)32(14-15-32)24-10-12-28-29(18-24)39-20-38-28)19-27(21)22-6-8-23(9-7-22)30(36)34-17-13-25-4-2-3-16-33-25;/h2-12,16,18-19H,13-15,17,20H2,1H3,(H,34,36)(H,35,37);1H
• InChIKey: QTFDLGMHTRLPQA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen (CID 160512375) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen.

What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen?

The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2ccccn2)cc1.[H][H].

What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen?

The InChIKey is QTFDLGMHTRLPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4.H2/c1-21-5-11-26(35-31(37)32(14-15-32)24-10-12-28-29(18-24)39-20-38-28)19-27(21)22-6-8-23(9-7-22)30(36)34-17-13-25-4-2-3-16-33-25;/h2-12,16,18-19H,13-15,17,20H2,1H3,(H,34,36)(H,35,37);1H.

What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen?

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen has a molecular weight of 521.62 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen is sourced from PubChem (CID 160512375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).