[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride

C17H24Cl2N2O2 — CID 155671578

IUPAC[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride
SMILES[Cl-].[NH3+]CCCC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C17H23ClN2O2.ClH/c18-14-7-2-1-6-13(14)17(10-4-3-8-15(17)21)12-20-16(22)9-5-11-19;/h1-2,6-7H,3-5,8-12,19H2,(H,20,22);1H/t17-;/m1./s1
InChIKeyLWLDXOABQIMPNY-UNTBIKODSA-N
MW359.30 g/mol
LogP-1.14
Rot. Bonds6

About [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride

[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride (PubChem CID 155671578) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride.

Molecular Properties

Compound Name[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride
PubChem CID155671578
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Name[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride
SMILES[Cl-].[NH3+]CCCC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C17H23ClN2O2.ClH/c18-14-7-2-1-6-13(14)17(10-4-3-8-15(17)21)12-20-16(22)9-5-11-19;/h1-2,6-7H,3-5,8-12,19H2,(H,20,22);1H/t17-;/m1./s1
InChIKeyLWLDXOABQIMPNY-UNTBIKODSA-N
XLogP-1.14
TPSA73.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride?
The IUPAC name of [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride (CID 155671578) is [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride.
What is the SMILES notation for [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride?
The canonical SMILES for [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride is [Cl-].[NH3+]CCCC(=O)NC[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride?
The InChIKey is LWLDXOABQIMPNY-UNTBIKODSA-N. The full InChI is InChI=1S/C17H23ClN2O2.ClH/c18-14-7-2-1-6-13(14)17(10-4-3-8-15(17)21)12-20-16(22)9-5-11-19;/h1-2,6-7H,3-5,8-12,19H2,(H,20,22);1H/t17-;/m1./s1.
What are the key properties of [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride?
[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride has a molecular weight of 359.30 g/mol, XLogP of -1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride is sourced from PubChem (CID 155671578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).