1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

C13H20N4O — CID 79176493

IUPAC1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(C)c(N)cn2)CC1
InChIInChI=1S/C13H20N4O/c1-10-8-13(15-9-12(10)14)17-5-3-4-16(6-7-17)11(2)18/h8-9H,3-7,14H2,1-2H3
InChIKeyCASRIXRFAOUHBA-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.03
Rot. Bonds1

About 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 79176493) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID79176493
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(C)c(N)cn2)CC1
InChIInChI=1S/C13H20N4O/c1-10-8-13(15-9-12(10)14)17-5-3-4-16(6-7-17)11(2)18/h8-9H,3-7,14H2,1-2H3
InChIKeyCASRIXRFAOUHBA-UHFFFAOYSA-N
XLogP1.03
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 79176493) is 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(C)c(N)cn2)CC1.
What is the InChIKey of 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CASRIXRFAOUHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-8-13(15-9-12(10)14)17-5-3-4-16(6-7-17)11(2)18/h8-9H,3-7,14H2,1-2H3.
What are the key properties of 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 248.33 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 79176493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).