1,4-diethyl-4,5-dihydro-3H-azepin-2-one

C10H17NO — CID 91212846

IUPAC1,4-diethyl-4,5-dihydro-3H-azepin-2-one
SMILESCCC1CC=CN(CC)C(=O)C1
InChIInChI=1S/C10H17NO/c1-3-9-6-5-7-11(4-2)10(12)8-9/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyPYTPCDGFQYSGQI-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.17
Rot. Bonds2

About 1,4-diethyl-4,5-dihydro-3H-azepin-2-one

1,4-diethyl-4,5-dihydro-3H-azepin-2-one (PubChem CID 91212846) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1,4-diethyl-4,5-dihydro-3H-azepin-2-one.

Molecular Properties

Compound Name1,4-diethyl-4,5-dihydro-3H-azepin-2-one
PubChem CID91212846
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1,4-diethyl-4,5-dihydro-3H-azepin-2-one
SMILESCCC1CC=CN(CC)C(=O)C1
InChIInChI=1S/C10H17NO/c1-3-9-6-5-7-11(4-2)10(12)8-9/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyPYTPCDGFQYSGQI-UHFFFAOYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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N-(Hept-1-enyl)-3,4,5,6(2H)-tetrahydroazepin-7-one
CID 5373319
1,4,4-trimethyl-3,5-dihydro-1H-azepin-2-one
CID 12352787
Jtdlbyrgysqatb-uhfffaoysa-
CID 14489642
N,N-diethyl-2-methylhept-6-enamide
CID 17825220
N,N-diethyl-2-methylhex-5-enamide
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1,4-Bis(ethenyl)azepan-2-one
CID 45088847
1,4-Ditert-butyl-3,4-dihydropyridin-2-one
CID 58772492
1,5-dimethyl-4,5-dihydro-3H-azepin-2-one
CID 59801865
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CID 68652641

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-4,5-dihydro-3H-azepin-2-one?
The IUPAC name of 1,4-diethyl-4,5-dihydro-3H-azepin-2-one (CID 91212846) is 1,4-diethyl-4,5-dihydro-3H-azepin-2-one.
What is the SMILES notation for 1,4-diethyl-4,5-dihydro-3H-azepin-2-one?
The canonical SMILES for 1,4-diethyl-4,5-dihydro-3H-azepin-2-one is CCC1CC=CN(CC)C(=O)C1.
What is the InChIKey of 1,4-diethyl-4,5-dihydro-3H-azepin-2-one?
The InChIKey is PYTPCDGFQYSGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-9-6-5-7-11(4-2)10(12)8-9/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of 1,4-diethyl-4,5-dihydro-3H-azepin-2-one?
1,4-diethyl-4,5-dihydro-3H-azepin-2-one has a molecular weight of 167.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-4,5-dihydro-3H-azepin-2-one is sourced from PubChem (CID 91212846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).