3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one

C21H31IN2O2 — CID 174948638

IUPAC3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one
SMILESC=CC(C1CCCCCC1)C(CC)C(N)=O.O=c1ccc(CI)ccn1
InChIInChI=1S/C14H25NO.C7H6INO/c1-3-12(13(4-2)14(15)16)11-9-7-5-6-8-10-11;8-5-6-1-2-7(10)9-4-3-6/h3,11-13H,1,4-10H2,2H3,(H2,15,16);1-4H,5H2
InChIKeyFSPVPSVZWLLGPM-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.65
Rot. Bonds6

About 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one

3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one (PubChem CID 174948638) has the molecular formula C21H31IN2O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one.

Molecular Properties

Compound Name3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one
PubChem CID174948638
Molecular FormulaC21H31IN2O2
Molecular Weight470.40 g/mol
Exact Mass470.14
IUPAC Name3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one
SMILESC=CC(C1CCCCCC1)C(CC)C(N)=O.O=c1ccc(CI)ccn1
InChIInChI=1S/C14H25NO.C7H6INO/c1-3-12(13(4-2)14(15)16)11-9-7-5-6-8-10-11;8-5-6-1-2-7(10)9-4-3-6/h3,11-13H,1,4-10H2,2H3,(H2,15,16);1-4H,5H2
InChIKeyFSPVPSVZWLLGPM-UHFFFAOYSA-N
XLogP4.65
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one?
The IUPAC name of 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one (CID 174948638) is 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one.
What is the SMILES notation for 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one?
The canonical SMILES for 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one is C=CC(C1CCCCCC1)C(CC)C(N)=O.O=c1ccc(CI)ccn1.
What is the InChIKey of 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one?
The InChIKey is FSPVPSVZWLLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO.C7H6INO/c1-3-12(13(4-2)14(15)16)11-9-7-5-6-8-10-11;8-5-6-1-2-7(10)9-4-3-6/h3,11-13H,1,4-10H2,2H3,(H2,15,16);1-4H,5H2.
What are the key properties of 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one?
3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one has a molecular weight of 470.40 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-2-ethylpent-4-enamide;5-(iodomethyl)azepin-2-one is sourced from PubChem (CID 174948638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).