[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium

C21H28N3O2+ — CID 8992000

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H27N3O2/c1-4-15-5-7-16(8-6-15)20(14(2)3)23-13-19(25)24-18-11-9-17(10-12-18)21(22)26/h5-12,14,20,23H,4,13H2,1-3H3,(H2,22,26)(H,24,25)/p+1/t20-/m0/s1
InChIKeyYTNIMZWJDCHDKE-FQEVSTJZSA-O
MW354.47 g/mol
LogP2.25
Rot. Bonds8

About [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium

[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (PubChem CID 8992000) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
PubChem CID8992000
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H27N3O2/c1-4-15-5-7-16(8-6-15)20(14(2)3)23-13-19(25)24-18-11-9-17(10-12-18)21(22)26/h5-12,14,20,23H,4,13H2,1-3H3,(H2,22,26)(H,24,25)/p+1/t20-/m0/s1
InChIKeyYTNIMZWJDCHDKE-FQEVSTJZSA-O
XLogP2.25
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992030
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-(4-carbamoylanilino)-2-oxoethyl]azanium
CID 9129510
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8992793
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131730
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]azanium
CID 8992770
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834546
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132977
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992150
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132583
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992160
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 8992045
[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9133344

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (CID 8992000) is [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The InChIKey is YTNIMZWJDCHDKE-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-4-15-5-7-16(8-6-15)20(14(2)3)23-13-19(25)24-18-11-9-17(10-12-18)21(22)26/h5-12,14,20,23H,4,13H2,1-3H3,(H2,22,26)(H,24,25)/p+1/t20-/m0/s1.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium has a molecular weight of 354.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 8992000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).