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

C16H26N4O — CID 102889344

IUPAC1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one
SMILESCCCNC(C)c1ccnc(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C16H26N4O/c1-4-7-17-13(2)14-6-8-18-15(11-14)20-10-5-9-19(3)16(21)12-20/h6,8,11,13,17H,4-5,7,9-10,12H2,1-3H3
InChIKeyGGNGQWCHGXBVHR-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.81
Rot. Bonds5

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

1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one (PubChem CID 102889344) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one
PubChem CID102889344
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one
SMILESCCCNC(C)c1ccnc(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C16H26N4O/c1-4-7-17-13(2)14-6-8-18-15(11-14)20-10-5-9-19(3)16(21)12-20/h6,8,11,13,17H,4-5,7,9-10,12H2,1-3H3
InChIKeyGGNGQWCHGXBVHR-UHFFFAOYSA-N
XLogP1.81
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one (CID 102889344) is 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one is CCCNC(C)c1ccnc(N2CCCN(C)C(=O)C2)c1.
What is the InChIKey of 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one?
The InChIKey is GGNGQWCHGXBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-7-17-13(2)14-6-8-18-15(11-14)20-10-5-9-19(3)16(21)12-20/h6,8,11,13,17H,4-5,7,9-10,12H2,1-3H3.
What are the key properties of 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one?
1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one has a molecular weight of 290.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[1-(propylamino)ethyl]-2-pyridinyl]-1,4-diazepan-2-one is sourced from PubChem (CID 102889344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).