2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide

C39H40N4O3 — CID 174281930

IUPAC2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide
SMILESCc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2OCC(=O)NN2CCNCC2)CC=c2ccccc2=4)c(C)c1
InChIInChI=1S/C39H40N4O3/c1-25-7-3-6-10-35(25)41-28-12-14-29(26(2)23-28)39(45)38-34-16-15-31-30-9-5-4-8-27(30)11-13-32(31)33(34)17-18-36(38)46-24-37(44)42-43-21-19-40-20-22-43/h3-12,14-16,23,36,40-41H,13,17-22,24H2,1-2H3,(H,42,44)
InChIKeyHTXYJIILKUPHPZ-UHFFFAOYSA-N
MW612.77 g/mol
LogP3.97
Rot. Bonds8

About 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide

2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide (PubChem CID 174281930) has the molecular formula C39H40N4O3 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide.

Molecular Properties

Compound Name2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide
PubChem CID174281930
Molecular FormulaC39H40N4O3
Molecular Weight612.77 g/mol
Exact Mass612.31
IUPAC Name2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide
SMILESCc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2OCC(=O)NN2CCNCC2)CC=c2ccccc2=4)c(C)c1
InChIInChI=1S/C39H40N4O3/c1-25-7-3-6-10-35(25)41-28-12-14-29(26(2)23-28)39(45)38-34-16-15-31-30-9-5-4-8-27(30)11-13-32(31)33(34)17-18-36(38)46-24-37(44)42-43-21-19-40-20-22-43/h3-12,14-16,23,36,40-41H,13,17-22,24H2,1-2H3,(H,42,44)
InChIKeyHTXYJIILKUPHPZ-UHFFFAOYSA-N
XLogP3.97
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide 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

[2-methyl-4-(2-methylanilino)phenyl]-(2,3,4,5-tetrahydrochrysen-1-yl)methanone
CID 174326576
N-(2-methylphenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82704678
1-hydroxy-4,5-dihydro-3H-chrysen-2-one
CID 174891362
ethane;N-(2-methylphenyl)-2-piperazin-1-ylacetamide
CID 142082017
N-(2-methylphenyl)-2-(piperidin-4-ylmethoxy)acetamide
CID 39062948
4-methyl-3-[(2-piperidin-4-yloxyacetyl)amino]benzoic acid
CID 63876200
3-methyl-4-[(2-piperidin-4-yloxyacetyl)amino]benzamide
CID 63875683
[7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate
CID 68562427
[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
4-methyl-3-(phenylcarbamoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448778
N-(2-methylphenyl)-3-piperidin-4-ylpropanamide
CID 62210327
N-[4-(2-methylanilino)phenyl]-2-sulfanylacetamide
CID 57104342

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide?
The IUPAC name of 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide (CID 174281930) is 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide.
What is the SMILES notation for 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide?
The canonical SMILES for 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide is Cc1ccccc1Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2OCC(=O)NN2CCNCC2)CC=c2ccccc2=4)c(C)c1.
What is the InChIKey of 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide?
The InChIKey is HTXYJIILKUPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O3/c1-25-7-3-6-10-35(25)41-28-12-14-29(26(2)23-28)39(45)38-34-16-15-31-30-9-5-4-8-27(30)11-13-32(31)33(34)17-18-36(38)46-24-37(44)42-43-21-19-40-20-22-43/h3-12,14-16,23,36,40-41H,13,17-22,24H2,1-2H3,(H,42,44).
What are the key properties of 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide?
2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide has a molecular weight of 612.77 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydrochrysen-2-yl]oxy]-N-piperazin-1-ylacetamide is sourced from PubChem (CID 174281930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).