N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide

C16H13IN2O — CID 97081819

IUPACN-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide
SMILESN#C[C@@H](Cc1ccccc1)NC(=O)c1cccc(I)c1
InChIInChI=1S/C16H13IN2O/c17-14-8-4-7-13(10-14)16(20)19-15(11-18)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2,(H,19,20)/t15-/m1/s1
InChIKeyLKTQWFCHNPEVRH-OAHLLOKOSA-N
MW376.20 g/mol
LogP3.16
Rot. Bonds4

About N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide

N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide (PubChem CID 97081819) has the molecular formula C16H13IN2O and a molecular weight of 376.20 g/mol. Its IUPAC name is N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide
PubChem CID97081819
Molecular FormulaC16H13IN2O
Molecular Weight376.20 g/mol
Exact Mass376.01
IUPAC NameN-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide
SMILESN#C[C@@H](Cc1ccccc1)NC(=O)c1cccc(I)c1
InChIInChI=1S/C16H13IN2O/c17-14-8-4-7-13(10-14)16(20)19-15(11-18)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2,(H,19,20)/t15-/m1/s1
InChIKeyLKTQWFCHNPEVRH-OAHLLOKOSA-N
XLogP3.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopropyl)-3-iodobenzamide
CID 55137319
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-iodobenzamide
CID 107861091
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
CID 97037048
N-[2-(dimethylamino)-3-phenylpropyl]-3-iodobenzamide
CID 42907096
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
3-iodo-N-[(2R)-1-oxo-5-phenylpentan-2-yl]benzamide
CID 173354070
N-[(2S)-1-hydroxybutan-2-yl]-3-iodobenzamide
CID 104981700
(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
CID 107821988
3-iodo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 47315731
3-iodo-N-pentan-2-ylbenzamide
CID 2886291
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide?
The IUPAC name of N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide (CID 97081819) is N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide.
What is the SMILES notation for N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide?
The canonical SMILES for N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide is N#C[C@@H](Cc1ccccc1)NC(=O)c1cccc(I)c1.
What is the InChIKey of N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide?
The InChIKey is LKTQWFCHNPEVRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13IN2O/c17-14-8-4-7-13(10-14)16(20)19-15(11-18)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2,(H,19,20)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide?
N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide has a molecular weight of 376.20 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide is sourced from PubChem (CID 97081819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).