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

C21H24N2O2 — CID 119547831

IUPACN-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
SMILESNc1ccc(CCNC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H24N2O2/c22-19-8-4-15(5-9-19)12-13-23-21(25)11-10-20(24)18-7-6-16-2-1-3-17(16)14-18/h4-9,14H,1-3,10-13,22H2,(H,23,25)
InChIKeySPUNOTITHGDJHN-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.08
Rot. Bonds7

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

N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide (PubChem CID 119547831) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
PubChem CID119547831
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
SMILESNc1ccc(CCNC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H24N2O2/c22-19-8-4-15(5-9-19)12-13-23-21(25)11-10-20(24)18-7-6-16-2-1-3-17(16)14-18/h4-9,14H,1-3,10-13,22H2,(H,23,25)
InChIKeySPUNOTITHGDJHN-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 46651890
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxobutanamide
CID 32735771
N-[2-(methylamino)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119504083
N-[2-(2-fluorophenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 18114997
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide
CID 119505485
N-[(4-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 30855920
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide;hydrochloride
CID 119505484
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-(dimethylamino)propyl]-4-oxobutanamide
CID 94314016
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 31115610
N-[(4-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9393455
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-enylbutanamide
CID 78792080
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 30602319

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide (CID 119547831) is N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide is Nc1ccc(CCNC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
The InChIKey is SPUNOTITHGDJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c22-19-8-4-15(5-9-19)12-13-23-21(25)11-10-20(24)18-7-6-16-2-1-3-17(16)14-18/h4-9,14H,1-3,10-13,22H2,(H,23,25).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide?
N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide has a molecular weight of 336.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide is sourced from PubChem (CID 119547831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).