4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide

C29H29NO4 — CID 123330051

IUPAC4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide
SMILESCCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C29H29NO4/c1-4-20-6-5-19(15-24(20)21-7-9-22(10-8-21)28(32)30(2)3)16-27(31)29(13-14-29)23-11-12-25-26(17-23)34-18-33-25/h5-12,15,17H,4,13-14,16,18H2,1-3H3
InChIKeyWCPOVJRJTOBJJC-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.19
Rot. Bonds7

About 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide (PubChem CID 123330051) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide
PubChem CID123330051
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide
SMILESCCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C29H29NO4/c1-4-20-6-5-19(15-24(20)21-7-9-22(10-8-21)28(32)30(2)3)16-27(31)29(13-14-29)23-11-12-25-26(17-23)34-18-33-25/h5-12,15,17H,4,13-14,16,18H2,1-3H3
InChIKeyWCPOVJRJTOBJJC-UHFFFAOYSA-N
XLogP5.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-di(propan-2-yl)benzamide
CID 123960442
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone
CID 123763829
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-ethyl-N-methylbenzamide;methane
CID 159844371
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(3-methoxyphenyl)phenyl]ethanone
CID 123964137
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229
4-[2-(2-amino-2-oxoethyl)-5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]phenyl]-N,N-dimethylbenzamide
CID 59206016
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
CID 123917043
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-[(2R)-2-hydroxypropyl]benzamide
CID 123731685
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(2-methylpropyl)benzamide;molecular hydrogen
CID 161039614
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 123935585

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide (CID 123330051) is 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide is CCc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide?
The InChIKey is WCPOVJRJTOBJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-4-20-6-5-19(15-24(20)21-7-9-22(10-8-21)28(32)30(2)3)16-27(31)29(13-14-29)23-11-12-25-26(17-23)34-18-33-25/h5-12,15,17H,4,13-14,16,18H2,1-3H3.
What are the key properties of 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide?
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide has a molecular weight of 455.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-ethylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 123330051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).