[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium

C18H22ClN2O3+ — CID 9307194

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C18H21ClN2O3/c1-12(14-6-4-5-7-15(14)19)20-11-18(22)21-16-9-8-13(23-2)10-17(16)24-3/h4-10,12,20H,11H2,1-3H3,(H,21,22)/p+1/t12-/m0/s1
InChIKeyYEOCBFBGJOMQFD-LBPRGKRZSA-O
MW349.84 g/mol
LogP2.62
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium (PubChem CID 9307194) has the molecular formula C18H22ClN2O3+ and a molecular weight of 349.84 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
PubChem CID9307194
Molecular FormulaC18H22ClN2O3+
Molecular Weight349.84 g/mol
Exact Mass349.13
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccccc2Cl)c(OC)c1
InChIInChI=1S/C18H21ClN2O3/c1-12(14-6-4-5-7-15(14)19)20-11-18(22)21-16-9-8-13(23-2)10-17(16)24-3/h4-10,12,20H,11H2,1-3H3,(H,21,22)/p+1/t12-/m0/s1
InChIKeyYEOCBFBGJOMQFD-LBPRGKRZSA-O
XLogP2.62
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397675
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
CID 9307131
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 9307195
2-[1-(2-chlorophenyl)ethylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 51171758
2-[1-(2-chlorophenyl)ethylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 55352281
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]azanium
CID 9307272
[(1R)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9307286
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710340
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9253921
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
[2-(2-iodoanilino)-2-oxoethyl]-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 2441198
[2-(2-benzylanilino)-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9307291

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium (CID 9307194) is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium is COc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccccc2Cl)c(OC)c1.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium?
The InChIKey is YEOCBFBGJOMQFD-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H21ClN2O3/c1-12(14-6-4-5-7-15(14)19)20-11-18(22)21-16-9-8-13(23-2)10-17(16)24-3/h4-10,12,20H,11H2,1-3H3,(H,21,22)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium has a molecular weight of 349.84 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9307194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).