1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone

C17H21N5O — CID 75461525

IUPAC1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(CNc3ccccn3)ccn2)CC1
InChIInChI=1S/C17H21N5O/c1-14(23)21-8-10-22(11-9-21)17-12-15(5-7-19-17)13-20-16-4-2-3-6-18-16/h2-7,12H,8-11,13H2,1H3,(H,18,20)
InChIKeyYAGVJOROTVNMQO-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.76
Rot. Bonds4

About 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 75461525) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID75461525
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(CNc3ccccn3)ccn2)CC1
InChIInChI=1S/C17H21N5O/c1-14(23)21-8-10-22(11-9-21)17-12-15(5-7-19-17)13-20-16-4-2-3-6-18-16/h2-7,12H,8-11,13H2,1H3,(H,18,20)
InChIKeyYAGVJOROTVNMQO-UHFFFAOYSA-N
XLogP1.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 75461525) is 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(CNc3ccccn3)ccn2)CC1.
What is the InChIKey of 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YAGVJOROTVNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-14(23)21-8-10-22(11-9-21)17-12-15(5-7-19-17)13-20-16-4-2-3-6-18-16/h2-7,12H,8-11,13H2,1H3,(H,18,20).
What are the key properties of 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 311.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 75461525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).