benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium

C21H28N3O2+ — CID 8900908

IUPACbenzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-4-24(5-2)21(26)18-11-13-19(14-12-18)22-20(25)16-23(3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3,(H,22,25)/p+1
InChIKeyVRMXOYLGWRTEJV-UHFFFAOYSA-O
MW354.47 g/mol
LogP1.82
Rot. Bonds8

About benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium

benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium (PubChem CID 8900908) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
PubChem CID8900908
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Namebenzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-4-24(5-2)21(26)18-11-13-19(14-12-18)22-20(25)16-23(3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3,(H,22,25)/p+1
InChIKeyVRMXOYLGWRTEJV-UHFFFAOYSA-O
XLogP1.82
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780652
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
N-benzyl-N-ethyl-4-(propanoylamino)benzamide
CID 17257316
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250391
(4-bromophenyl)methyl-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9039953
[2-(diethylamino)-2-oxoethyl]-methyl-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 8692818
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
CID 9101079
N,N-diethyl-4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzamide
CID 54834109
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433372
4-[[2-(dimethylamino)acetyl]amino]-N,N-diethylbenzamide
CID 54843896
(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium (CID 8900908) is benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium is CCN(CC)C(=O)c1ccc(NC(=O)C[NH+](C)Cc2ccccc2)cc1.
What is the InChIKey of benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium?
The InChIKey is VRMXOYLGWRTEJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-4-24(5-2)21(26)18-11-13-19(14-12-18)22-20(25)16-23(3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3,(H,22,25)/p+1.
What are the key properties of benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium?
benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium has a molecular weight of 354.47 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8900908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).