4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one

C13H20N4O — CID 102887827

IUPAC4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1cc(N2CCCN(C)C(=O)C2)ccn1
InChIInChI=1S/C13H20N4O/c1-3-14-12-9-11(5-6-15-12)17-8-4-7-16(2)13(18)10-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,14,15)
InChIKeyPACKXFACHYZCIK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.18
Rot. Bonds3

About 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one

4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102887827) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102887827
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1cc(N2CCCN(C)C(=O)C2)ccn1
InChIInChI=1S/C13H20N4O/c1-3-14-12-9-11(5-6-15-12)17-8-4-7-16(2)13(18)10-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,14,15)
InChIKeyPACKXFACHYZCIK-UHFFFAOYSA-N
XLogP1.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-amino-4-pyridinyl)-1-methyl-1,4-diazepan-2-one
CID 102887615
N-ethyl-4-(4-ethylpiperazin-1-yl)pyridin-2-amine
CID 113367464
4-(3,4-dimethoxypyrrolidin-1-yl)-N-ethylpyridin-2-amine
CID 103541923
4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887788
4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one
CID 102889685
4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888311
4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one
CID 102887864
4-(3-ethoxypiperidin-1-yl)-N-ethylpyridin-2-amine
CID 113367668
4-[6-(ethylamino)-5-propylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887860
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369
1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 102889344
4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888295

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one (CID 102887827) is 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one is CCNc1cc(N2CCCN(C)C(=O)C2)ccn1.
What is the InChIKey of 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is PACKXFACHYZCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-14-12-9-11(5-6-15-12)17-8-4-7-16(2)13(18)10-17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,14,15).
What are the key properties of 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102887827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).