[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium

C17H28N3O2+ — CID 9264985

IUPAC[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH2+]CC(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-12(2)10-18-14(4)17(22)20(5)11-16(21)19-15-8-6-13(3)7-9-15/h6-9,12,14,18H,10-11H2,1-5H3,(H,19,21)/p+1/t14-/m0/s1
InChIKeyLFPCQGHBJJNZBO-AWEZNQCLSA-O
MW306.43 g/mol
LogP1.00
Rot. Bonds7

About [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium

[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium (PubChem CID 9264985) has the molecular formula C17H28N3O2+ and a molecular weight of 306.43 g/mol. Its IUPAC name is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
PubChem CID9264985
Molecular FormulaC17H28N3O2+
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH2+]CC(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-12(2)10-18-14(4)17(22)20(5)11-16(21)19-15-8-6-13(3)7-9-15/h6-9,12,14,18H,10-11H2,1-5H3,(H,19,21)/p+1/t14-/m0/s1
InChIKeyLFPCQGHBJJNZBO-AWEZNQCLSA-O
XLogP1.00
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium with MolForge

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Related Compounds

N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024649
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9306614
(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8895935
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8768055
(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
CID 26195415
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818310
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
CID 86918815
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8963893
4-amino-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
CID 120558863

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
The IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium (CID 9264985) is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium.
What is the SMILES notation for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
The canonical SMILES for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH2+]CC(C)C)cc1.
What is the InChIKey of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
The InChIKey is LFPCQGHBJJNZBO-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H27N3O2/c1-12(2)10-18-14(4)17(22)20(5)11-16(21)19-15-8-6-13(3)7-9-15/h6-9,12,14,18H,10-11H2,1-5H3,(H,19,21)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium has a molecular weight of 306.43 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium is sourced from PubChem (CID 9264985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).