N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide

C33H37NO4 — CID 123771774

IUPACN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C33H37NO4/c1-22-6-7-24(17-30(35)33(14-15-33)26-12-13-28-29(18-26)38-21-37-28)16-27(22)25-10-8-23(9-11-25)20-34(5)31(36)19-32(2,3)4/h6-13,16,18H,14-15,17,19-21H2,1-5H3
InChIKeyMUMGMPKZTBSJKP-UHFFFAOYSA-N
MW511.66 g/mol
LogP6.63
Rot. Bonds8

About N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide (PubChem CID 123771774) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
PubChem CID123771774
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C33H37NO4/c1-22-6-7-24(17-30(35)33(14-15-33)26-12-13-28-29(18-26)38-21-37-28)16-27(22)25-10-8-23(9-11-25)20-34(5)31(36)19-32(2,3)4/h6-13,16,18H,14-15,17,19-21H2,1-5H3
InChIKeyMUMGMPKZTBSJKP-UHFFFAOYSA-N
XLogP6.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
CID 123917043
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-(2-methoxyethoxy)-N-methylacetamide
CID 123354068
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 123935585
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-ethyl-N-methylbenzamide;methane
CID 159844371
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 123731685
1-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]pyrrolidine-2,5-dione
CID 123405360
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-propan-2-ylbenzamide
CID 123363513
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N,N-di(propan-2-yl)benzenesulfonamide
CID 123188762
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide
CID 123875226
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157179186
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-[(2S)-2,3-dihydroxypropyl]benzenesulfonamide
CID 123771744
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide (CID 123771774) is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CN(C)C(=O)CC(C)(C)C)cc1.
What is the InChIKey of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
The InChIKey is MUMGMPKZTBSJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-22-6-7-24(17-30(35)33(14-15-33)26-12-13-28-29(18-26)38-21-37-28)16-27(22)25-10-8-23(9-11-25)20-34(5)31(36)19-32(2,3)4/h6-13,16,18H,14-15,17,19-21H2,1-5H3.
What are the key properties of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide?
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide has a molecular weight of 511.66 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 123771774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).