2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide

C23H27N2O+ — CID 123280628

IUPAC2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(Cc1ccccc1)c1ccc2c(c1)C=[C+]C2C
InChIInChI=1S/C23H27N2O/c1-4-24(5-2)23(26)17-25(16-19-9-7-6-8-10-19)21-13-14-22-18(3)11-12-20(22)15-21/h6-10,12-15,18H,4-5,16-17H2,1-3H3/q+1
InChIKeyAECMYHJYWQVRGY-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.50
Rot. Bonds7

About 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide

2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide (PubChem CID 123280628) has the molecular formula C23H27N2O+ and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide
PubChem CID123280628
Molecular FormulaC23H27N2O+
Molecular Weight347.48 g/mol
Exact Mass347.21
IUPAC Name2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(Cc1ccccc1)c1ccc2c(c1)C=[C+]C2C
InChIInChI=1S/C23H27N2O/c1-4-24(5-2)23(26)17-25(16-19-9-7-6-8-10-19)21-13-14-22-18(3)11-12-20(22)15-21/h6-10,12-15,18H,4-5,16-17H2,1-3H3/q+1
InChIKeyAECMYHJYWQVRGY-UHFFFAOYSA-N
XLogP4.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(N-benzylanilino)-N,N-diethylacetamide
CID 109005016
ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate
CID 118680082
3-(N-benzylanilino)-N,N-diethylpropanamide
CID 109030661
2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839143
N,N-diethyl-2-(N-ethyl-3,4-difluoroanilino)acetamide
CID 78903043
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
N-benzyl-2-(3,4-difluoro-N-methylsulfonylanilino)-N-ethylacetamide
CID 113157686
N-benzyl-2-(dipropylamino)-N-ethylacetamide
CID 108998990
N'-benzyl-N,N-diethyl-N'-phenylpropanediamide
CID 108951133
2-[benzenesulfonyl(benzyl)amino]-N,N-diethylacetamide
CID 4780411
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide?
The IUPAC name of 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide (CID 123280628) is 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide?
The canonical SMILES for 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(Cc1ccccc1)c1ccc2c(c1)C=[C+]C2C.
What is the InChIKey of 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide?
The InChIKey is AECMYHJYWQVRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O/c1-4-24(5-2)23(26)17-25(16-19-9-7-6-8-10-19)21-13-14-22-18(3)11-12-20(22)15-21/h6-10,12-15,18H,4-5,16-17H2,1-3H3/q+1.
What are the key properties of 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide?
2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide has a molecular weight of 347.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(1-methyl-1,2-dihydroinden-2-ylium-5-yl)amino]-N,N-diethylacetamide is sourced from PubChem (CID 123280628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).