1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile

C13H18N4O2 — CID 103173617

IUPAC1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccnc(CN2CCNCC2C#N)c1OC
InChIInChI=1S/C13H18N4O2/c1-18-12-3-4-16-11(13(12)19-2)9-17-6-5-15-8-10(17)7-14/h3-4,10,15H,5-6,8-9H2,1-2H3
InChIKeyIXEIIZTXVVSVSK-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.40
Rot. Bonds4

About 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile

1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile (PubChem CID 103173617) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile
PubChem CID103173617
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccnc(CN2CCNCC2C#N)c1OC
InChIInChI=1S/C13H18N4O2/c1-18-12-3-4-16-11(13(12)19-2)9-17-6-5-15-8-10(17)7-14/h3-4,10,15H,5-6,8-9H2,1-2H3
InChIKeyIXEIIZTXVVSVSK-UHFFFAOYSA-N
XLogP0.40
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile (CID 103173617) is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile is COc1ccnc(CN2CCNCC2C#N)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile?
The InChIKey is IXEIIZTXVVSVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-18-12-3-4-16-11(13(12)19-2)9-17-6-5-15-8-10(17)7-14/h3-4,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile?
1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile has a molecular weight of 262.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 103173617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).