[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

C18H20ClN2O2+ — CID 9335434

IUPAC[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCC(=O)c1cccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O2/c1-12(14-6-8-16(19)9-7-14)20-11-18(23)21-17-5-3-4-15(10-17)13(2)22/h3-10,12,20H,11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyYKWGILRYUSBKOP-LBPRGKRZSA-O
MW331.82 g/mol
LogP2.81
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 9335434) has the molecular formula C18H20ClN2O2+ and a molecular weight of 331.82 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID9335434
Molecular FormulaC18H20ClN2O2+
Molecular Weight331.82 g/mol
Exact Mass331.12
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCC(=O)c1cccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O2/c1-12(14-6-8-16(19)9-7-14)20-11-18(23)21-17-5-3-4-15(10-17)13(2)22/h3-10,12,20H,11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyYKWGILRYUSBKOP-LBPRGKRZSA-O
XLogP2.81
TPSA62.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium
CID 9336464
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335572
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163
[2-(3-bromoanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684071
[2-(3,5-dichloroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2106406
[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9331327
[2-(3-acetylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9392545
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8638826
N-(3-acetylphenyl)-2-(4-chloroanilino)acetamide
CID 26506544
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9307738

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (CID 9335434) is [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is CC(=O)c1cccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is YKWGILRYUSBKOP-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H19ClN2O2/c1-12(14-6-8-16(19)9-7-14)20-11-18(23)21-17-5-3-4-15(10-17)13(2)22/h3-10,12,20H,11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1.
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 331.82 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9335434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).