[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium

C20H27N2O+ — CID 9131700

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C20H26N2O/c1-14(2)20(17-8-6-5-7-9-17)21-13-19(23)22-18-11-10-15(3)12-16(18)4/h5-12,14,20-21H,13H2,1-4H3,(H,22,23)/p+1/t20-/m0/s1
InChIKeyUDKIZZZNYFTBKA-FQEVSTJZSA-O
MW311.45 g/mol
LogP3.20
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium

[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium (PubChem CID 9131700) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
PubChem CID9131700
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)C(C)C)c(C)c1
InChIInChI=1S/C20H26N2O/c1-14(2)20(17-8-6-5-7-9-17)21-13-19(23)22-18-11-10-15(3)12-16(18)4/h5-12,14,20-21H,13H2,1-4H3,(H,22,23)/p+1/t20-/m0/s1
InChIKeyUDKIZZZNYFTBKA-FQEVSTJZSA-O
XLogP3.20
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131689
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132012
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132052
[2-(3,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131666
[2-(2-fluoroanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131816
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131551
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9131604
[2-(2-acetylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132063
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133902
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131715
[(1R)-2-methyl-1-phenylpropyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9131757
3-amino-N-(2,4-dimethylphenyl)-3-phenylpropanamide
CID 24693280

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium (CID 9131700) is [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium is Cc1ccc(NC(=O)C[NH2+][C@H](c2ccccc2)C(C)C)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The InChIKey is UDKIZZZNYFTBKA-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H26N2O/c1-14(2)20(17-8-6-5-7-9-17)21-13-19(23)22-18-11-10-15(3)12-16(18)4/h5-12,14,20-21H,13H2,1-4H3,(H,22,23)/p+1/t20-/m0/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium has a molecular weight of 311.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium is sourced from PubChem (CID 9131700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).