1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one

C16H27N3O — CID 82907745

IUPAC1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
SMILESCCC1(C)CN(CCn2ccccc2=O)C(C)CCN1
InChIInChI=1S/C16H27N3O/c1-4-16(3)13-19(14(2)8-9-17-16)12-11-18-10-6-5-7-15(18)20/h5-7,10,14,17H,4,8-9,11-13H2,1-3H3
InChIKeyMHHHPEUUSFMLLC-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.70
Rot. Bonds4

About 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one

1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one (PubChem CID 82907745) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
PubChem CID82907745
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one
SMILESCCC1(C)CN(CCn2ccccc2=O)C(C)CCN1
InChIInChI=1S/C16H27N3O/c1-4-16(3)13-19(14(2)8-9-17-16)12-11-18-10-6-5-7-15(18)20/h5-7,10,14,17H,4,8-9,11-13H2,1-3H3
InChIKeyMHHHPEUUSFMLLC-UHFFFAOYSA-N
XLogP1.70
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one?
The IUPAC name of 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one (CID 82907745) is 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one is CCC1(C)CN(CCn2ccccc2=O)C(C)CCN1.
What is the InChIKey of 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one?
The InChIKey is MHHHPEUUSFMLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-16(3)13-19(14(2)8-9-17-16)12-11-18-10-6-5-7-15(18)20/h5-7,10,14,17H,4,8-9,11-13H2,1-3H3.
What are the key properties of 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one?
1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one has a molecular weight of 277.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-3,7-dimethyl-1,4-diazepan-1-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 82907745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).