(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide

C19H20BrIN2O3 — CID 100644017

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C19H20BrIN2O3/c1-13(19(25)22-2)23(11-14-4-3-5-15(20)10-14)18(24)12-26-17-8-6-16(21)7-9-17/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyGOVJOHRLSWJPMB-ZDUSSCGKSA-N
MW531.19 g/mol
LogP3.60
Rot. Bonds7

About (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide (PubChem CID 100644017) has the molecular formula C19H20BrIN2O3 and a molecular weight of 531.19 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
PubChem CID100644017
Molecular FormulaC19H20BrIN2O3
Molecular Weight531.19 g/mol
Exact Mass529.97
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C19H20BrIN2O3/c1-13(19(25)22-2)23(11-14-4-3-5-15(20)10-14)18(24)12-26-17-8-6-16(21)7-9-17/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyGOVJOHRLSWJPMB-ZDUSSCGKSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.19
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194755
2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612461
(2S)-2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100642684
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide
CID 133152029
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636878
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642207
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194707
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100616980
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
2-[(4-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132677805
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide (CID 100644017) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide?
The InChIKey is GOVJOHRLSWJPMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20BrIN2O3/c1-13(19(25)22-2)23(11-14-4-3-5-15(20)10-14)18(24)12-26-17-8-6-16(21)7-9-17/h3-10,13H,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide has a molecular weight of 531.19 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100644017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).