cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium

C18H29N2O+ — CID 7450690

IUPACcyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium
SMILESCc1ccccc1NC(=O)[C@@H]([NH2+]C1CCCCC1)C(C)C
InChIInChI=1S/C18H28N2O/c1-13(2)17(19-15-10-5-4-6-11-15)18(21)20-16-12-8-7-9-14(16)3/h7-9,12-13,15,17,19H,4-6,10-11H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1
InChIKeyPYVGUUWPKLATOD-KRWDZBQOSA-O
MW289.44 g/mol
LogP2.85
Rot. Bonds5

About cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium

cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium (PubChem CID 7450690) has the molecular formula C18H29N2O+ and a molecular weight of 289.44 g/mol. Its IUPAC name is cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Namecyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium
PubChem CID7450690
Molecular FormulaC18H29N2O+
Molecular Weight289.44 g/mol
Exact Mass289.23
IUPAC Namecyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium
SMILESCc1ccccc1NC(=O)[C@@H]([NH2+]C1CCCCC1)C(C)C
InChIInChI=1S/C18H28N2O/c1-13(2)17(19-15-10-5-4-6-11-15)18(21)20-16-12-8-7-9-14(16)3/h7-9,12-13,15,17,19H,4-6,10-11H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1
InChIKeyPYVGUUWPKLATOD-KRWDZBQOSA-O
XLogP2.85
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 154754678
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444236
2-acetamido-2-cyclopentyl-N-(2-methylphenyl)acetamide
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3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666
2-chloro-N-(2-methylphenyl)propanamide
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N-cyclohexyl-N'-(2-methylphenyl)propanediamide
CID 108942579
2-[cycloheptyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 16577693
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-(2-methylphenyl)butanamide
CID 70065939
N-(2-methylphenyl)-2-[1-(oxolan-2-yl)ethylamino]propanamide
CID 75504701
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
(1R,6S)-N-(2-methylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 796671
1-cyclohexyl-1-methyl-3-(2-methylphenyl)urea
CID 5051501

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium?
The IUPAC name of cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium (CID 7450690) is cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium.
What is the SMILES notation for cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium?
The canonical SMILES for cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium is Cc1ccccc1NC(=O)[C@@H]([NH2+]C1CCCCC1)C(C)C.
What is the InChIKey of cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium?
The InChIKey is PYVGUUWPKLATOD-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H28N2O/c1-13(2)17(19-15-10-5-4-6-11-15)18(21)20-16-12-8-7-9-14(16)3/h7-9,12-13,15,17,19H,4-6,10-11H2,1-3H3,(H,20,21)/p+1/t17-/m0/s1.
What are the key properties of cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium?
cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium has a molecular weight of 289.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 7450690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).