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

C31H31N3O5 — CID 59206168

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C31H31N3O5/c1-33(2)28(35)21-7-5-20(6-8-21)25-18-23(10-11-24(25)29(36)34-15-3-4-16-34)32-30(37)31(13-14-31)22-9-12-26-27(17-22)39-19-38-26/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,32,37)
InChIKeyCRHLILDNTNJVMA-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.69
Rot. Bonds6

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide (PubChem CID 59206168) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide
PubChem CID59206168
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C31H31N3O5/c1-33(2)28(35)21-7-5-20(6-8-21)25-18-23(10-11-24(25)29(36)34-15-3-4-16-34)32-30(37)31(13-14-31)22-9-12-26-27(17-22)39-19-38-26/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,32,37)
InChIKeyCRHLILDNTNJVMA-UHFFFAOYSA-N
XLogP4.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.69
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
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
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-[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-(morpholin-4-ylmethyl)phenyl]-N,N-dimethylbenzamide
CID 59206570
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
1-(1,3-benzodioxol-5-yl)-N-[4-ethyl-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206999
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-[4-(morpholine-4-carbonyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206353
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide (CID 59206168) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide?
The InChIKey is CRHLILDNTNJVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-33(2)28(35)21-7-5-20(6-8-21)25-18-23(10-11-24(25)29(36)34-15-3-4-16-34)32-30(37)31(13-14-31)22-9-12-26-27(17-22)39-19-38-26/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,32,37).
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide has a molecular weight of 525.61 g/mol, XLogP of 4.69, 6 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-(pyrrolidine-1-carbonyl)phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59206168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).