3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide

C17H18INO3 — CID 100513830

IUPAC3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
SMILESCOc1ccc(OC[C@H](C)NC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H18INO3/c1-12(11-22-16-8-6-15(21-2)7-9-16)19-17(20)13-4-3-5-14(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyZTPOICCFNAWSKS-LBPRGKRZSA-N
MW411.24 g/mol
LogP3.50
Rot. Bonds6

About 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide

3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide (PubChem CID 100513830) has the molecular formula C17H18INO3 and a molecular weight of 411.24 g/mol. Its IUPAC name is 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
PubChem CID100513830
Molecular FormulaC17H18INO3
Molecular Weight411.24 g/mol
Exact Mass411.03
IUPAC Name3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
SMILESCOc1ccc(OC[C@H](C)NC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H18INO3/c1-12(11-22-16-8-6-15(21-2)7-9-16)19-17(20)13-4-3-5-14(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyZTPOICCFNAWSKS-LBPRGKRZSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.50
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

3-iodo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 2236745
4-methoxy-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 95179251
4-ethoxy-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132651364
3-fluoro-4-methoxy-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100611701
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide
CID 56728750
3-iodo-N-pentan-2-ylbenzamide
CID 2886291
N-(1-chloropropan-2-yl)-3-iodobenzamide
CID 114299662
N-(1-aminopropan-2-yl)-3-iodobenzamide
CID 63733818
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132673817
4-ethoxy-N-[1-(4-methoxyphenoxy)propan-2-yl]-3-methylbenzamide
CID 133161789
N-(4-chlorobutan-2-yl)-3-iodobenzamide
CID 83187759
N-[(2S)-1-(4-propan-2-ylphenoxy)propan-2-yl]naphthalene-2-carboxamide
CID 892675

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide?
The IUPAC name of 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide (CID 100513830) is 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide.
What is the SMILES notation for 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide?
The canonical SMILES for 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide is COc1ccc(OC[C@H](C)NC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide?
The InChIKey is ZTPOICCFNAWSKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18INO3/c1-12(11-22-16-8-6-15(21-2)7-9-16)19-17(20)13-4-3-5-14(18)10-13/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide?
3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide has a molecular weight of 411.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide is sourced from PubChem (CID 100513830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).