1-(azepan-1-yl)-2-(3-iodoanilino)ethanone

C14H19IN2O — CID 28836114

IUPAC1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
SMILESO=C(CNc1cccc(I)c1)N1CCCCCC1
InChIInChI=1S/C14H19IN2O/c15-12-6-5-7-13(10-12)16-11-14(18)17-8-3-1-2-4-9-17/h5-7,10,16H,1-4,8-9,11H2
InChIKeyBQBHTAAZDDVKCC-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.11
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone

1-(azepan-1-yl)-2-(3-iodoanilino)ethanone (PubChem CID 28836114) has the molecular formula C14H19IN2O and a molecular weight of 358.22 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
PubChem CID28836114
Molecular FormulaC14H19IN2O
Molecular Weight358.22 g/mol
Exact Mass358.05
IUPAC Name1-(azepan-1-yl)-2-(3-iodoanilino)ethanone
SMILESO=C(CNc1cccc(I)c1)N1CCCCCC1
InChIInChI=1S/C14H19IN2O/c15-12-6-5-7-13(10-12)16-11-14(18)17-8-3-1-2-4-9-17/h5-7,10,16H,1-4,8-9,11H2
InChIKeyBQBHTAAZDDVKCC-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.11
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

1-(azepan-1-yl)-2-(3-propoxyanilino)ethanone
CID 54824937
2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
CID 106751115
2-[(2-amino-4-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113406477
2-(3-butan-2-yloxyanilino)-1-pyrrolidin-1-ylethanone
CID 62328413
1-(4-methylpiperidin-1-yl)-2-[3-(piperidine-1-carbonyl)anilino]ethanone
CID 54843401
2-(3-iodoanilino)-N-propan-2-ylacetamide
CID 28829975
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
N-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]phenyl]hexanamide
CID 54842689
2-(3-chloroanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145291
N-(2-methoxyethyl)-3-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 54836035
2-(2,3-dihydro-1H-inden-5-ylamino)-1-pyrrolidin-1-ylethanone
CID 28578084
2-[3-(3-phenylpropoxy)anilino]-1-piperidin-1-ylethanone
CID 54828029

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone (CID 28836114) is 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone is O=C(CNc1cccc(I)c1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone?
The InChIKey is BQBHTAAZDDVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O/c15-12-6-5-7-13(10-12)16-11-14(18)17-8-3-1-2-4-9-17/h5-7,10,16H,1-4,8-9,11H2.
What are the key properties of 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone?
1-(azepan-1-yl)-2-(3-iodoanilino)ethanone has a molecular weight of 358.22 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-iodoanilino)ethanone is sourced from PubChem (CID 28836114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).