N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide

C20H24INO — CID 100526550

IUPACN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c(I)c1
InChIInChI=1S/C20H24INO/c1-13-6-11-17(18(21)12-13)19(23)22-14(2)15-7-9-16(10-8-15)20(3,4)5/h6-12,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyVBRMFUORVHKKOU-AWEZNQCLSA-N
MW421.32 g/mol
LogP5.39
Rot. Bonds3

About N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide (PubChem CID 100526550) has the molecular formula C20H24INO and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide
PubChem CID100526550
Molecular FormulaC20H24INO
Molecular Weight421.32 g/mol
Exact Mass421.09
IUPAC NameN-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c(I)c1
InChIInChI=1S/C20H24INO/c1-13-6-11-17(18(21)12-13)19(23)22-14(2)15-7-9-16(10-8-15)20(3,4)5/h6-12,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyVBRMFUORVHKKOU-AWEZNQCLSA-N
XLogP5.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 133230614
2-iodo-N-[1-(4-methylphenyl)ethyl]benzamide
CID 2981930
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-iodo-4-methylbenzamide
CID 133164699
N-[1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 17173747
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806
N-[(1S)-1-(4-tert-butylphenyl)ethyl]pyridine-4-carboxamide
CID 42563511
2,4-dichloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43915384
2-fluoro-4-methyl-N-(1-phenylethyl)benzamide
CID 79770350
2,4-dimethyl-N-(1-naphthalen-2-ylethyl)benzamide
CID 43011349
N-[1-[4-(aminomethyl)phenyl]ethyl]-2,4-dimethylbenzamide
CID 60919316
2-fluoro-N-[1-[4-(hydroxycarbamoyl)phenyl]ethyl]-5-methylbenzamide
CID 53374350
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242817

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide (CID 100526550) is N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)c(I)c1.
What is the InChIKey of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide?
The InChIKey is VBRMFUORVHKKOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24INO/c1-13-6-11-17(18(21)12-13)19(23)22-14(2)15-7-9-16(10-8-15)20(3,4)5/h6-12,14H,1-5H3,(H,22,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide?
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide has a molecular weight of 421.32 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-iodo-4-methylbenzamide is sourced from PubChem (CID 100526550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).