1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

C30H32N2O5 — CID 160849302

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N2COCC2(C)C)cc1.[H][H]
InChIInChI=1S/C30H30N2O5.H2/c1-19-4-10-23(31-28(34)30(12-13-30)22-9-11-25-26(14-22)37-18-36-25)15-24(19)20-5-7-21(8-6-20)27(33)32-17-35-16-29(32,2)3;/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,31,34);1H
InChIKeySJAWYGXGZSCZNO-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.52
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 160849302) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID160849302
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N2COCC2(C)C)cc1.[H][H]
InChIInChI=1S/C30H30N2O5.H2/c1-19-4-10-23(31-28(34)30(12-13-30)22-9-11-25-26(14-22)37-18-36-25)15-24(19)20-5-7-21(8-6-20)27(33)32-17-35-16-29(32,2)3;/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,31,34);1H
InChIKeySJAWYGXGZSCZNO-UHFFFAOYSA-N
XLogP5.52
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162112411
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
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
N-[3-(3-amino-4-methylphenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159139992
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879
N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157165514
4-[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206722
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen
CID 161340639
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-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206683

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 160849302) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N2COCC2(C)C)cc1.[H][H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is SJAWYGXGZSCZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5.H2/c1-19-4-10-23(31-28(34)30(12-13-30)22-9-11-25-26(14-22)37-18-36-25)15-24(19)20-5-7-21(8-6-20)27(33)32-17-35-16-29(32,2)3;/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,31,34);1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen?
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 500.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 160849302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).