(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone

C12H17N3O — CID 82242079

IUPAC(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone
SMILESCC1CNCCCN1C(=O)c1ccncc1
InChIInChI=1S/C12H17N3O/c1-10-9-14-5-2-8-15(10)12(16)11-3-6-13-7-4-11/h3-4,6-7,10,14H,2,5,8-9H2,1H3
InChIKeyYMTIHTWSYDAIFA-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.91
Rot. Bonds1

About (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone

(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone (PubChem CID 82242079) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone.

Molecular Properties

Compound Name(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone
PubChem CID82242079
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone
SMILESCC1CNCCCN1C(=O)c1ccncc1
InChIInChI=1S/C12H17N3O/c1-10-9-14-5-2-8-15(10)12(16)11-3-6-13-7-4-11/h3-4,6-7,10,14H,2,5,8-9H2,1H3
InChIKeyYMTIHTWSYDAIFA-UHFFFAOYSA-N
XLogP0.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone?
The IUPAC name of (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone (CID 82242079) is (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone.
What is the SMILES notation for (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone?
The canonical SMILES for (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone is CC1CNCCCN1C(=O)c1ccncc1.
What is the InChIKey of (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone?
The InChIKey is YMTIHTWSYDAIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10-9-14-5-2-8-15(10)12(16)11-3-6-13-7-4-11/h3-4,6-7,10,14H,2,5,8-9H2,1H3.
What are the key properties of (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone?
(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone has a molecular weight of 219.29 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone is sourced from PubChem (CID 82242079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).