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

C16H17ClIN2O+ — CID 9336464

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccc(I)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClIN2O/c1-11(12-5-7-13(17)8-6-12)19-10-16(21)20-15-4-2-3-14(18)9-15/h2-9,11,19H,10H2,1H3,(H,20,21)/p+1/t11-/m0/s1
InChIKeyDUKLSLKZJGJSAE-NSHDSACASA-O
MW415.68 g/mol
LogP3.21
Rot. Bonds5

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

[(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium (PubChem CID 9336464) has the molecular formula C16H17ClIN2O+ and a molecular weight of 415.68 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium
PubChem CID9336464
Molecular FormulaC16H17ClIN2O+
Molecular Weight415.68 g/mol
Exact Mass415.01
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccc(I)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClIN2O/c1-11(12-5-7-13(17)8-6-12)19-10-16(21)20-15-4-2-3-14(18)9-15/h2-9,11,19H,10H2,1H3,(H,20,21)/p+1/t11-/m0/s1
InChIKeyDUKLSLKZJGJSAE-NSHDSACASA-O
XLogP3.21
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335434
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3-fluoroanilino)-2-oxoethyl]azanium
CID 9336359
[(1R)-1-(furan-2-yl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium
CID 8919274
[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-(3,5-dichloroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2106406
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
[2-(3-bromoanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684071
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9307738
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(2,5-dichloroanilino)-2-oxoethyl]azanium
CID 9335625
[2-(4-acetamidoanilino)-2-oxoethyl]-[(1S)-1-(3-chlorophenyl)ethyl]azanium
CID 9331327
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium (CID 9336464) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1cccc(I)c1)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium?
The InChIKey is DUKLSLKZJGJSAE-NSHDSACASA-O. The full InChI is InChI=1S/C16H16ClIN2O/c1-11(12-5-7-13(17)8-6-12)19-10-16(21)20-15-4-2-3-14(18)9-15/h2-9,11,19H,10H2,1H3,(H,20,21)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium has a molecular weight of 415.68 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9336464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).