4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide

C31H33N3O5 — CID 59206570

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide (PubChem CID 59206570) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide
• PubChem CID: 59206570
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2CN2CCOCC2)cc1
• InChI: InChI=1S/C31H33N3O5/c1-33(2)29(35)22-5-3-21(4-6-22)26-18-25(9-7-23(26)19-34-13-15-37-16-14-34)32-30(36)31(11-12-31)24-8-10-27-28(17-24)39-20-38-27/h3-10,17-18H,11-16,19-20H2,1-2H3,(H,32,36)
• InChIKey: XAQCGQDCLLMTSS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide (CID 59206570) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2CN2CCOCC2)cc1.

What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide?

The InChIKey is XAQCGQDCLLMTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-33(2)29(35)22-5-3-21(4-6-22)26-18-25(9-7-23(26)19-34-13-15-37-16-14-34)32-30(36)31(11-12-31)24-8-10-27-28(17-24)39-20-38-27/h3-10,17-18H,11-16,19-20H2,1-2H3,(H,32,36).

What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide?

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide has a molecular weight of 527.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59206570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).