[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium

C23H32N3O2+ — CID 9132583

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH2+][C@@H](c2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H31N3O2/c1-5-26(6-2)23(28)19-12-14-20(15-13-19)25-21(27)16-24-22(17(3)4)18-10-8-7-9-11-18/h7-15,17,22,24H,5-6,16H2,1-4H3,(H,25,27)/p+1/t22-/m1/s1
InChIKeyARWATZLEGQMSJL-JOCHJYFZSA-O
MW382.53 g/mol
LogP3.07
Rot. Bonds9

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium (PubChem CID 9132583) has the molecular formula C23H32N3O2+ and a molecular weight of 382.53 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
PubChem CID9132583
Molecular FormulaC23H32N3O2+
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C[NH2+][C@@H](c2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H31N3O2/c1-5-26(6-2)23(28)19-12-14-20(15-13-19)25-21(27)16-24-22(17(3)4)18-10-8-7-9-11-18/h7-15,17,22,24H,5-6,16H2,1-4H3,(H,25,27)/p+1/t22-/m1/s1
InChIKeyARWATZLEGQMSJL-JOCHJYFZSA-O
XLogP3.07
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132977
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131730
[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131601
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897914
[2-(3,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131666
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 9133102
4-[(3-amino-3-phenylpropanoyl)amino]-N,N-diethylbenzamide;hydrochloride
CID 119948922
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834546
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992030
[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992000
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133031
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7773176

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium (CID 9132583) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium is CCN(CC)C(=O)c1ccc(NC(=O)C[NH2+][C@@H](c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
The InChIKey is ARWATZLEGQMSJL-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H31N3O2/c1-5-26(6-2)23(28)19-12-14-20(15-13-19)25-21(27)16-24-22(17(3)4)18-10-8-7-9-11-18/h7-15,17,22,24H,5-6,16H2,1-4H3,(H,25,27)/p+1/t22-/m1/s1.
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium has a molecular weight of 382.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium is sourced from PubChem (CID 9132583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).