(2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide

C19H22I2N2O2 — CID 163112295

IUPAC(2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide
SMILESCN[C@@H](Cc1cc(I)c(OC)c(I)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H22I2N2O2/c1-22-17(12-14-10-15(20)18(25-2)16(21)11-14)19(24)23-9-8-13-6-4-3-5-7-13/h3-7,10-11,17,22H,8-9,12H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyPMDBGYWBEYUQSV-KRWDZBQOSA-N
MW564.21 g/mol
LogP3.39
Rot. Bonds8

About (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide

(2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide (PubChem CID 163112295) has the molecular formula C19H22I2N2O2 and a molecular weight of 564.21 g/mol. Its IUPAC name is (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide
PubChem CID163112295
Molecular FormulaC19H22I2N2O2
Molecular Weight564.21 g/mol
Exact Mass563.98
IUPAC Name(2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide
SMILESCN[C@@H](Cc1cc(I)c(OC)c(I)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C19H22I2N2O2/c1-22-17(12-14-10-15(20)18(25-2)16(21)11-14)19(24)23-9-8-13-6-4-3-5-7-13/h3-7,10-11,17,22H,8-9,12H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyPMDBGYWBEYUQSV-KRWDZBQOSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.21
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 126005159
N,N'-bis[2-(3,5-diiodo-4-methoxyphenyl)ethyl]oxamide
CID 102483166
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
methyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 15006667
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
(2S)-2-(benzenesulfonamido)-N-(2-phenylethyl)propanamide
CID 41330945
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide (CID 163112295) is (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide is CN[C@@H](Cc1cc(I)c(OC)c(I)c1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide?
The InChIKey is PMDBGYWBEYUQSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22I2N2O2/c1-22-17(12-14-10-15(20)18(25-2)16(21)11-14)19(24)23-9-8-13-6-4-3-5-7-13/h3-7,10-11,17,22H,8-9,12H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide?
(2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide has a molecular weight of 564.21 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-diiodo-4-methoxyphenyl)-2-(methylamino)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 163112295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).