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

C18H21ClN3O2+ — CID 9331327

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
SMILESCC(=O)Nc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3O2/c1-12(14-4-3-5-15(19)10-14)20-11-18(24)22-17-8-6-16(7-9-17)21-13(2)23/h3-10,12,20H,11H2,1-2H3,(H,21,23)(H,22,24)/p+1/t12-/m0/s1
InChIKeyKTRNPKCXKISPKW-LBPRGKRZSA-O
MW346.84 g/mol
LogP2.56
Rot. Bonds6

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

[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium (PubChem CID 9331327) has the molecular formula C18H21ClN3O2+ and a molecular weight of 346.84 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
PubChem CID9331327
Molecular FormulaC18H21ClN3O2+
Molecular Weight346.84 g/mol
Exact Mass346.13
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
SMILESCC(=O)Nc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN3O2/c1-12(14-4-3-5-15(19)10-14)20-11-18(24)22-17-8-6-16(7-9-17)21-13(2)23/h3-10,12,20H,11H2,1-2H3,(H,21,23)(H,22,24)/p+1/t12-/m0/s1
InChIKeyKTRNPKCXKISPKW-LBPRGKRZSA-O
XLogP2.56
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9330951
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(naphthalen-2-ylamino)-2-oxoethyl]azanium
CID 9330926
[(1S)-1-(3-chlorophenyl)ethyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8593369
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9307738
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9330762
[(1R)-1-(3-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9307606
[2-(3,5-dichloroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2106406
[(1S)-1-(3-chlorophenyl)ethyl]-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl]azanium
CID 8599294
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9331155
[(1R)-1-(3-chlorophenyl)ethyl]-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]azanium
CID 9331600
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9331231

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium (CID 9331327) is [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium is CC(=O)Nc1ccc(NC(=O)C[NH2+][C@@H](C)c2cccc(Cl)c2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
The InChIKey is KTRNPKCXKISPKW-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H20ClN3O2/c1-12(14-4-3-5-15(19)10-14)20-11-18(24)22-17-8-6-16(7-9-17)21-13(2)23/h3-10,12,20H,11H2,1-2H3,(H,21,23)(H,22,24)/p+1/t12-/m0/s1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium?
[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium has a molecular weight of 346.84 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9331327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).