3-(3-iodo-2-methylanilino)azepan-2-one

C13H17IN2O — CID 114257352

IUPAC3-(3-iodo-2-methylanilino)azepan-2-one
SMILESCc1c(I)cccc1NC1CCCCNC1=O
InChIInChI=1S/C13H17IN2O/c1-9-10(14)5-4-7-11(9)16-12-6-2-3-8-15-13(12)17/h4-5,7,12,16H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyBOKPWCPUVCAHGX-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.68
Rot. Bonds2

About 3-(3-iodo-2-methylanilino)azepan-2-one

3-(3-iodo-2-methylanilino)azepan-2-one (PubChem CID 114257352) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is 3-(3-iodo-2-methylanilino)azepan-2-one.

Molecular Properties

Compound Name3-(3-iodo-2-methylanilino)azepan-2-one
PubChem CID114257352
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name3-(3-iodo-2-methylanilino)azepan-2-one
SMILESCc1c(I)cccc1NC1CCCCNC1=O
InChIInChI=1S/C13H17IN2O/c1-9-10(14)5-4-7-11(9)16-12-6-2-3-8-15-13(12)17/h4-5,7,12,16H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyBOKPWCPUVCAHGX-UHFFFAOYSA-N
XLogP2.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-iodoanilino)azepan-2-one
CID 43124817
3-(2-iodoanilino)pyrrolidin-2-one
CID 130703333
3-(5-bromo-2-iodoanilino)azepan-2-one
CID 114260319
3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
3-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445834
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544
3-(4-fluoroanilino)azepan-2-one
CID 42940986
3-(2,6-difluoro-3-methylanilino)azepan-2-one
CID 82818891
2-[(2-oxopiperidin-3-yl)amino]-N-propan-2-ylbenzenesulfonamide
CID 62092334
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
N-(3-iodo-2-methylphenyl)-3,3-dimethylpiperidin-4-amine
CID 114256846

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-2-methylanilino)azepan-2-one?
The IUPAC name of 3-(3-iodo-2-methylanilino)azepan-2-one (CID 114257352) is 3-(3-iodo-2-methylanilino)azepan-2-one.
What is the SMILES notation for 3-(3-iodo-2-methylanilino)azepan-2-one?
The canonical SMILES for 3-(3-iodo-2-methylanilino)azepan-2-one is Cc1c(I)cccc1NC1CCCCNC1=O.
What is the InChIKey of 3-(3-iodo-2-methylanilino)azepan-2-one?
The InChIKey is BOKPWCPUVCAHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-9-10(14)5-4-7-11(9)16-12-6-2-3-8-15-13(12)17/h4-5,7,12,16H,2-3,6,8H2,1H3,(H,15,17).
What are the key properties of 3-(3-iodo-2-methylanilino)azepan-2-one?
3-(3-iodo-2-methylanilino)azepan-2-one has a molecular weight of 344.20 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-2-methylanilino)azepan-2-one is sourced from PubChem (CID 114257352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).