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

C29H30N2O4 — CID 59206718

IUPAC4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2C)cc1
InChIInChI=1S/C29H30N2O4/c1-4-31(5-2)27(32)21-11-9-20(10-12-21)23-7-6-8-24(19(23)3)30-28(33)29(15-16-29)22-13-14-25-26(17-22)35-18-34-25/h6-14,17H,4-5,15-16,18H2,1-3H3,(H,30,33)
InChIKeyXAPHNSADDRABBJ-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.54
Rot. Bonds7

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

4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide (PubChem CID 59206718) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide
PubChem CID59206718
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2C)cc1
InChIInChI=1S/C29H30N2O4/c1-4-31(5-2)27(32)21-11-9-20(10-12-21)23-7-6-8-24(19(23)3)30-28(33)29(15-16-29)22-13-14-25-26(17-22)35-18-34-25/h6-14,17H,4-5,15-16,18H2,1-3H3,(H,30,33)
InChIKeyXAPHNSADDRABBJ-UHFFFAOYSA-N
XLogP5.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzamide
CID 59256117
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
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen
CID 158969538
1-(1,3-benzodioxol-5-yl)-N-[4-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206062
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879
3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide
CID 59206208
1-(1,3-benzodioxol-5-yl)-N-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166054
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,3-dimethylphenyl)cyclopropane-1-carboxamide
CID 113198710
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(cyanomethyl)phenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159128226
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(cyclopropylmethyl)-N-propylbenzamide;molecular hydrogen
CID 159197699

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide (CID 59206718) is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2C)cc1.
What is the InChIKey of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide?
The InChIKey is XAPHNSADDRABBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-4-31(5-2)27(32)21-11-9-20(10-12-21)23-7-6-8-24(19(23)3)30-28(33)29(15-16-29)22-13-14-25-26(17-22)35-18-34-25/h6-14,17H,4-5,15-16,18H2,1-3H3,(H,30,33).
What are the key properties of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide?
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 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]-N,N-diethylbenzamide is sourced from PubChem (CID 59206718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).