1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone

C13H20N4O — CID 62466270

IUPAC1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cccnc2N)CC1
InChIInChI=1S/C13H20N4O/c1-11(18)17-7-3-6-16(8-9-17)10-12-4-2-5-15-13(12)14/h2,4-5H,3,6-10H2,1H3,(H2,14,15)
InChIKeyFMDIOJHQXUBWDB-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.72
Rot. Bonds2

About 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 62466270) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID62466270
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cccnc2N)CC1
InChIInChI=1S/C13H20N4O/c1-11(18)17-7-3-6-16(8-9-17)10-12-4-2-5-15-13(12)14/h2,4-5H,3,6-10H2,1H3,(H2,14,15)
InChIKeyFMDIOJHQXUBWDB-UHFFFAOYSA-N
XLogP0.72
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyrrolidin-1-ylmethyl)pyridin-2-amine
CID 62470567
3-(piperidin-1-ylmethyl)pyridin-2-amine
CID 18771814
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-4-piperidin-1-ylpentan-1-one
CID 134699706
3-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62472253
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62471359
1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 43509104
(2S)-4-[(2-amino-3-pyridinyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 124751138
3-[(4-butan-2-ylpiperazin-1-yl)methyl]pyridin-2-amine
CID 55116433
1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 82986155
1-[4-[[2-(propylamino)-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 62470561
1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 106993660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 62466270) is 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cccnc2N)CC1.
What is the InChIKey of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is FMDIOJHQXUBWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-11(18)17-7-3-6-16(8-9-17)10-12-4-2-5-15-13(12)14/h2,4-5H,3,6-10H2,1H3,(H2,14,15).
What are the key properties of 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 248.33 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 62466270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).