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

C25H22N2O4 — CID 59256117

IUPAC4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cccc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C25H22N2O4/c1-15-19(16-5-7-17(8-6-16)23(26)28)3-2-4-20(15)27-24(29)25(11-12-25)18-9-10-21-22(13-18)31-14-30-21/h2-10,13H,11-12,14H2,1H3,(H2,26,28)(H,27,29)
InChIKeyPLORRHPTOOAODU-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.16
Rot. Bonds5

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

4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide (PubChem CID 59256117) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
PubChem CID59256117
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cccc1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C25H22N2O4/c1-15-19(16-5-7-17(8-6-16)23(26)28)3-2-4-20(15)27-24(29)25(11-12-25)18-9-10-21-22(13-18)31-14-30-21/h2-10,13H,11-12,14H2,1H3,(H2,26,28)(H,27,29)
InChIKeyPLORRHPTOOAODU-UHFFFAOYSA-N
XLogP4.16
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide
CID 59206718
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161083275
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206330
1-(1,3-benzodioxol-5-yl)-N-[4-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206062
4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen
CID 161257292
1-(1,3-benzodioxol-5-yl)-N-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166054
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,3-dimethylphenyl)cyclopropane-1-carboxamide
CID 113198710
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-5-(4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206827
N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157237884
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 113198918
3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide
CID 59206208

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide?
The IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide (CID 59256117) is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide?
The canonical SMILES for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide is Cc1c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cccc1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide?
The InChIKey is PLORRHPTOOAODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15-19(16-5-7-17(8-6-16)23(26)28)3-2-4-20(15)27-24(29)25(11-12-25)18-9-10-21-22(13-18)31-14-30-21/h2-10,13H,11-12,14H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide?
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide has a molecular weight of 414.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide is sourced from PubChem (CID 59256117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).