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

C30H31NO4 — CID 123917043

IUPACN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)Cc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1
InChIInChI=1S/C30H31NO4/c1-4-29(33)31(3)18-21-7-9-23(10-8-21)25-15-22(6-5-20(25)2)16-28(32)30(13-14-30)24-11-12-26-27(17-24)35-19-34-26/h5-12,15,17H,4,13-14,16,18-19H2,1-3H3
InChIKeyGRSXHFSXLAMYLP-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.60
Rot. Bonds8

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

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide (PubChem CID 123917043) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
PubChem CID123917043
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC NameN-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide
SMILESCCC(=O)N(C)Cc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1
InChIInChI=1S/C30H31NO4/c1-4-29(33)31(3)18-21-7-9-23(10-8-21)25-15-22(6-5-20(25)2)16-28(32)30(13-14-30)24-11-12-26-27(17-24)35-19-34-26/h5-12,15,17H,4,13-14,16,18-19H2,1-3H3
InChIKeyGRSXHFSXLAMYLP-UHFFFAOYSA-N
XLogP5.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N,3,3-trimethylbutanamide
CID 123771774
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
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
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen
CID 160924012
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-cyclobutylbenzamide
CID 123875226
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-ethylphenyl]-N,N-dimethylbenzamide
CID 123330051

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-methylpropanamide?
The IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide (CID 123917043) is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide.
What is the SMILES notation for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide?
The canonical SMILES for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide is CCC(=O)N(C)Cc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1.
What is the InChIKey of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide?
The InChIKey is GRSXHFSXLAMYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-4-29(33)31(3)18-21-7-9-23(10-8-21)25-15-22(6-5-20(25)2)16-28(32)30(13-14-30)24-11-12-26-27(17-24)35-19-34-26/h5-12,15,17H,4,13-14,16,18-19H2,1-3H3.
What are the key properties of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide?
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-N-methylpropanamide has a molecular weight of 469.58 g/mol, XLogP of 5.60, 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-methylpropanamide is sourced from PubChem (CID 123917043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).