N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide

C10H16N2O2 — CID 53384983

IUPACN-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(C)C1=O
InChIInChI=1S/C10H16N2O2/c1-3-9(13)11-8-6-4-5-7-12(2)10(8)14/h3,8H,1,4-7H2,2H3,(H,11,13)
InChIKeyBUNFHXLHNAUUAQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.30
Rot. Bonds2

About N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide

N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide (PubChem CID 53384983) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide
PubChem CID53384983
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC NameN-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide
SMILESC=CC(=O)NC1CCCCN(C)C1=O
InChIInChI=1S/C10H16N2O2/c1-3-9(13)11-8-6-4-5-7-12(2)10(8)14/h3,8H,1,4-7H2,2H3,(H,11,13)
InChIKeyBUNFHXLHNAUUAQ-UHFFFAOYSA-N
XLogP0.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide?
The IUPAC name of N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide (CID 53384983) is N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide.
What is the SMILES notation for N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide?
The canonical SMILES for N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide is C=CC(=O)NC1CCCCN(C)C1=O.
What is the InChIKey of N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide?
The InChIKey is BUNFHXLHNAUUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-9(13)11-8-6-4-5-7-12(2)10(8)14/h3,8H,1,4-7H2,2H3,(H,11,13).
What are the key properties of N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide?
N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide has a molecular weight of 196.25 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2-oxoazepan-3-yl)prop-2-enamide is sourced from PubChem (CID 53384983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).