(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone

C16H22INO — CID 103674673

IUPAC(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone
SMILESCCC1CCCN(C(=O)c2cccc(C)c2I)CC1
InChIInChI=1S/C16H22INO/c1-3-13-7-5-10-18(11-9-13)16(19)14-8-4-6-12(2)15(14)17/h4,6,8,13H,3,5,7,9-11H2,1-2H3
InChIKeyWJEQKFLDSXIOLN-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.25
Rot. Bonds2

About (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone

(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone (PubChem CID 103674673) has the molecular formula C16H22INO and a molecular weight of 371.26 g/mol. Its IUPAC name is (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone.

Molecular Properties

Compound Name(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone
PubChem CID103674673
Molecular FormulaC16H22INO
Molecular Weight371.26 g/mol
Exact Mass371.07
IUPAC Name(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone
SMILESCCC1CCCN(C(=O)c2cccc(C)c2I)CC1
InChIInChI=1S/C16H22INO/c1-3-13-7-5-10-18(11-9-13)16(19)14-8-4-6-12(2)15(14)17/h4,6,8,13H,3,5,7,9-11H2,1-2H3
InChIKeyWJEQKFLDSXIOLN-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylazepan-1-yl)-phenylmethanone
CID 23381477
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135
(4,4-dimethylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103639314
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
(3-amino-4-methylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 114029419
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
5-(4-ethylazepane-1-carbonyl)furan-2-carboxylic acid
CID 75356033
(2-amino-6-methylphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61116229
(4-ethyl-3-methylpiperazin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103846837
2-[(3-ethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 61203294
(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039262

Frequently Asked Questions

What is the IUPAC name of (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone?
The IUPAC name of (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone (CID 103674673) is (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone.
What is the SMILES notation for (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone?
The canonical SMILES for (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone is CCC1CCCN(C(=O)c2cccc(C)c2I)CC1.
What is the InChIKey of (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone?
The InChIKey is WJEQKFLDSXIOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO/c1-3-13-7-5-10-18(11-9-13)16(19)14-8-4-6-12(2)15(14)17/h4,6,8,13H,3,5,7,9-11H2,1-2H3.
What are the key properties of (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone?
(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone has a molecular weight of 371.26 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone is sourced from PubChem (CID 103674673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).