4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide

C26H33N3O2 — CID 36567036

IUPAC4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)c(C)c2)CC1
InChIInChI=1S/C26H33N3O2/c1-3-28-13-15-29(16-14-28)23-9-10-24(19(2)17-23)27-26(31)12-11-25(30)22-8-7-20-5-4-6-21(20)18-22/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,27,31)
InChIKeyFRBUGAAYHFXQND-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.23
Rot. Bonds7

About 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide

4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide (PubChem CID 36567036) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide
PubChem CID36567036
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)c(C)c2)CC1
InChIInChI=1S/C26H33N3O2/c1-3-28-13-15-29(16-14-28)23-9-10-24(19(2)17-23)27-26(31)12-11-25(30)22-8-7-20-5-4-6-21(20)18-22/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,27,31)
InChIKeyFRBUGAAYHFXQND-UHFFFAOYSA-N
XLogP4.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide with MolForge

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Related Compounds

N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108795653
4-(4-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-oxobutanamide
CID 18158983
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-fluorophenyl)propanamide
CID 36565619
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868578
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
4-(dimethylamino)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 36565155
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-fluoro-4-methylbenzamide
CID 36566549
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 37252743
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36565838
2-(2,6-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 34193676

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide (CID 36567036) is 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide is CCN1CCN(c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)c(C)c2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide?
The InChIKey is FRBUGAAYHFXQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-3-28-13-15-29(16-14-28)23-9-10-24(19(2)17-23)27-26(31)12-11-25(30)22-8-7-20-5-4-6-21(20)18-22/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,27,31).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide?
4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide has a molecular weight of 419.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-oxobutanamide is sourced from PubChem (CID 36567036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).