4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide

C29H29N3O5 — CID 59207017

IUPAC4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)N(C)C)cc1
InChIInChI=1S/C29H29N3O5/c1-31(2)26(33)19-7-5-18(6-8-19)23-16-21(10-11-22(23)27(34)32(3)4)30-28(35)29(13-14-29)20-9-12-24-25(15-20)37-17-36-24/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,35)
InChIKeySZJOLWWCEYGUMC-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.16
Rot. Bonds6

About 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide

4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide (PubChem CID 59207017) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
PubChem CID59207017
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)N(C)C)cc1
InChIInChI=1S/C29H29N3O5/c1-31(2)26(33)19-7-5-18(6-8-19)23-16-21(10-11-22(23)27(34)32(3)4)30-28(35)29(13-14-29)20-9-12-24-25(15-20)37-17-36-24/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,35)
InChIKeySZJOLWWCEYGUMC-UHFFFAOYSA-N
XLogP4.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
CID 59205934
methyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoate
CID 59206350
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propanoylphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 158326032
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide
CID 59206168
4-[2-(2-amino-2-oxoethyl)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide
CID 59206016
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159486588
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(trifluoromethoxy)phenyl]-N,N-dimethylbenzamide
CID 59206348
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-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide
CID 59206570
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
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methoxyphenyl]-N,N-dimethylbenzamide
CID 59206018

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide (CID 59207017) is 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide?
The InChIKey is SZJOLWWCEYGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-31(2)26(33)19-7-5-18(6-8-19)23-16-21(10-11-22(23)27(34)32(3)4)30-28(35)29(13-14-29)20-9-12-24-25(15-20)37-17-36-24/h5-12,15-16H,13-14,17H2,1-4H3,(H,30,35).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide?
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide has a molecular weight of 499.57 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59207017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).