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

C28H28N2O6 — CID 59206255

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NC[C@H](O)CO)cc1
InChIInChI=1S/C28H28N2O6/c1-17-2-8-21(13-23(17)18-3-5-19(6-4-18)26(33)29-14-22(32)15-31)30-27(34)28(10-11-28)20-7-9-24-25(12-20)36-16-35-24/h2-9,12-13,22,31-32H,10-11,14-16H2,1H3,(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeyOIKASMKKVTYOGM-QFIPXVFZSA-N
MW488.54 g/mol
LogP3.14
Rot. Bonds8

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

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide (PubChem CID 59206255) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide
PubChem CID59206255
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NC[C@H](O)CO)cc1
InChIInChI=1S/C28H28N2O6/c1-17-2-8-21(13-23(17)18-3-5-19(6-4-18)26(33)29-14-22(32)15-31)30-27(34)28(10-11-28)20-7-9-24-25(12-20)36-16-35-24/h2-9,12-13,22,31-32H,10-11,14-16H2,1H3,(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeyOIKASMKKVTYOGM-QFIPXVFZSA-N
XLogP3.14
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 59206850
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879
N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]benzamide
CID 25152868
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2S)-2,3-dihydroxypropyl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159958908
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
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methylbenzamide
CID 59506663
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 59207036
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206288
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(2-pyridin-2-ylethyl)benzamide;molecular hydrogen
CID 160512375

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide (CID 59206255) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide.
What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)NC[C@H](O)CO)cc1.
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide?
The InChIKey is OIKASMKKVTYOGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-17-2-8-21(13-23(17)18-3-5-19(6-4-18)26(33)29-14-22(32)15-31)30-27(34)28(10-11-28)20-7-9-24-25(12-20)36-16-35-24/h2-9,12-13,22,31-32H,10-11,14-16H2,1H3,(H,29,33)(H,30,34)/t22-/m0/s1.
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide has a molecular weight of 488.54 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzamide is sourced from PubChem (CID 59206255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).