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

C32H29N3O4 — CID 59206372

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C32H29N3O4/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)
InChIKeyHVDMIIFBJDDOJH-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.43
Rot. Bonds8

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 59206372) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 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 Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID59206372
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C32H29N3O4/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)
InChIKeyHVDMIIFBJDDOJH-UHFFFAOYSA-N
XLogP5.43
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 59206372) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NCCc2ccccn2)cc1.
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is HVDMIIFBJDDOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4/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).
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 519.60 g/mol, XLogP of 5.43, 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 is sourced from PubChem (CID 59206372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).