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

C31H32N2O4 — CID 59206811

IUPACN-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CNC(=O)C2CCCC2)cc1
InChIInChI=1S/C31H32N2O4/c1-20-6-12-25(33-30(35)31(14-15-31)24-11-13-27-28(16-24)37-19-36-27)17-26(20)22-9-7-21(8-10-22)18-32-29(34)23-4-2-3-5-23/h6-13,16-17,23H,2-5,14-15,18-19H2,1H3,(H,32,34)(H,33,35)
InChIKeyQYPNAFNNSDKEHC-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.87
Rot. Bonds7

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

N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide (PubChem CID 59206811) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide
PubChem CID59206811
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC NameN-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CNC(=O)C2CCCC2)cc1
InChIInChI=1S/C31H32N2O4/c1-20-6-12-25(33-30(35)31(14-15-31)24-11-13-27-28(16-24)37-19-36-27)17-26(20)22-9-7-21(8-10-22)18-32-29(34)23-4-2-3-5-23/h6-13,16-17,23H,2-5,14-15,18-19H2,1H3,(H,32,34)(H,33,35)
InChIKeyQYPNAFNNSDKEHC-UHFFFAOYSA-N
XLogP5.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]benzamide
CID 25152868
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylbutanoylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158764288
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206288
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(2-ethylbutylamino)methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206079
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
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157172094
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206480
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206683
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 59206850

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide (CID 59206811) is N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CNC(=O)C2CCCC2)cc1.
What is the InChIKey of N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide?
The InChIKey is QYPNAFNNSDKEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-20-6-12-25(33-30(35)31(14-15-31)24-11-13-27-28(16-24)37-19-36-27)17-26(20)22-9-7-21(8-10-22)18-32-29(34)23-4-2-3-5-23/h6-13,16-17,23H,2-5,14-15,18-19H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide?
N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 59206811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).