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

C33H31N3O4 — CID 59206934

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)CCc2ccccn2)cc1
InChIInChI=1S/C33H31N3O4/c1-22-6-12-27(35-32(38)33(15-16-33)25-11-13-29-30(19-25)40-21-39-29)20-28(22)23-7-9-24(10-8-23)31(37)36(2)18-14-26-5-3-4-17-34-26/h3-13,17,19-20H,14-16,18,21H2,1-2H3,(H,35,38)
InChIKeyDCFSSNRDSRALIU-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.77
Rot. Bonds8

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 59206934) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID59206934
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)CCc2ccccn2)cc1
InChIInChI=1S/C33H31N3O4/c1-22-6-12-27(35-32(38)33(15-16-33)25-11-13-29-30(19-25)40-21-39-29)20-28(22)23-7-9-24(10-8-23)31(37)36(2)18-14-26-5-3-4-17-34-26/h3-13,17,19-20H,14-16,18,21H2,1-2H3,(H,35,38)
InChIKeyDCFSSNRDSRALIU-UHFFFAOYSA-N
XLogP5.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
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-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 59206934) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-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-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)CCc2ccccn2)cc1.
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is DCFSSNRDSRALIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-22-6-12-27(35-32(38)33(15-16-33)25-11-13-29-30(19-25)40-21-39-29)20-28(22)23-7-9-24(10-8-23)31(37)36(2)18-14-26-5-3-4-17-34-26/h3-13,17,19-20H,14-16,18,21H2,1-2H3,(H,35,38).
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 533.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 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-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 59206934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).