4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen

C32H41N3O4 — CID 161094076

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen (PubChem CID 161094076) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen
• PubChem CID: 161094076
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen
• SMILES: CN(C)CCNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(C)(C)C)cc1.[H][H].[H][H]
• InChI: InChI=1S/C32H37N3O4.2H2/c1-31(2,3)26-12-11-24(19-25(26)21-6-8-22(9-7-21)29(36)33-16-17-35(4)5)34-30(37)32(14-15-32)23-10-13-27-28(18-23)39-20-38-27;;/h6-13,18-19H,14-17,20H2,1-5H3,(H,33,36)(H,34,37);2*1H
• InChIKey: UHOGVBGRCAXYCB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 79.90 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	531.70
LogP ≤ 5	5.83
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-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen (CID 161094076) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen.

What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen?

The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen is CN(C)CCNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(C)(C)C)cc1.[H][H].[H][H].

What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen?

The InChIKey is UHOGVBGRCAXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4.2H2/c1-31(2,3)26-12-11-24(19-25(26)21-6-8-22(9-7-21)29(36)33-16-17-35(4)5)34-30(37)32(14-15-32)23-10-13-27-28(18-23)39-20-38-27;;/h6-13,18-19H,14-17,20H2,1-5H3,(H,33,36)(H,34,37);2*1H.

What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen?

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen has a molecular weight of 531.70 g/mol, XLogP of 5.83, 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-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen is sourced from PubChem (CID 161094076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).