[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium

C18H28ClN2O+ — CID 9444236

IUPAC[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)[NH2+]C1CCCCCCC1
InChIInChI=1S/C18H27ClN2O/c1-13-16(19)11-8-12-17(13)21-18(22)14(2)20-15-9-6-4-3-5-7-10-15/h8,11-12,14-15,20H,3-7,9-10H2,1-2H3,(H,21,22)/p+1/t14-/m1/s1
InChIKeyAEDFOIZZJPFYGZ-CQSZACIVSA-O
MW323.89 g/mol
LogP3.65
Rot. Bonds4

About [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium (PubChem CID 9444236) has the molecular formula C18H28ClN2O+ and a molecular weight of 323.89 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
PubChem CID9444236
Molecular FormulaC18H28ClN2O+
Molecular Weight323.89 g/mol
Exact Mass323.19
IUPAC Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)[NH2+]C1CCCCCCC1
InChIInChI=1S/C18H27ClN2O/c1-13-16(19)11-8-12-17(13)21-18(22)14(2)20-15-9-6-4-3-5-7-10-15/h8,11-12,14-15,20H,3-7,9-10H2,1-2H3,(H,21,22)/p+1/t14-/m1/s1
InChIKeyAEDFOIZZJPFYGZ-CQSZACIVSA-O
XLogP3.65
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-cyclohexylazanium
CID 7928366
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 9460387
N-(3-chloro-2-methylphenyl)-2-cyclohexylsulfanylbutanamide
CID 21232482
N-(3-chloro-2-methylphenyl)-2-sulfanylpropanamide
CID 83768417
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-[[(1S,2R)-2-methylcyclohexyl]amino]acetamide
CID 8009217
N-(3-chloro-2-methylphenyl)-3-methyl-2-sulfanylbutanamide
CID 107020086
cyclohexyl-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]azanium
CID 7450690
N-(3-chloro-2-methylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 2970234
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
The IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium (CID 9444236) is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium.
What is the SMILES notation for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
The canonical SMILES for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium is Cc1c(Cl)cccc1NC(=O)[C@@H](C)[NH2+]C1CCCCCCC1.
What is the InChIKey of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
The InChIKey is AEDFOIZZJPFYGZ-CQSZACIVSA-O. The full InChI is InChI=1S/C18H27ClN2O/c1-13-16(19)11-8-12-17(13)21-18(22)14(2)20-15-9-6-4-3-5-7-10-15/h8,11-12,14-15,20H,3-7,9-10H2,1-2H3,(H,21,22)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium?
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium has a molecular weight of 323.89 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-cyclooctylazanium is sourced from PubChem (CID 9444236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).