4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide

C29H30N2O4 — CID 59206628

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(C)(C)C)cc1
InChIInChI=1S/C29H30N2O4/c1-28(2,3)23-11-10-21(16-22(23)18-5-7-19(8-6-18)26(32)30-4)31-27(33)29(13-14-29)20-9-12-24-25(15-20)35-17-34-24/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNXZGEWTVIGDFFE-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.41
Rot. Bonds5

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide (PubChem CID 59206628) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide
PubChem CID59206628
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(C)(C)C)cc1
InChIInChI=1S/C29H30N2O4/c1-28(2,3)23-11-10-21(16-22(23)18-5-7-19(8-6-18)26(32)30-4)31-27(33)29(13-14-29)20-9-12-24-25(15-20)35-17-34-24/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyNXZGEWTVIGDFFE-UHFFFAOYSA-N
XLogP5.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 59206676
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen
CID 158648339
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen
CID 161094076
1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158134694
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206887
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
CID 59205934
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen
CID 161400233
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 59206850
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide (CID 59206628) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(C)(C)C)cc1.
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide?
The InChIKey is NXZGEWTVIGDFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-28(2,3)23-11-10-21(16-22(23)18-5-7-19(8-6-18)26(32)30-4)31-27(33)29(13-14-29)20-9-12-24-25(15-20)35-17-34-24/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide is sourced from PubChem (CID 59206628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).