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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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085242
1-(pyrimidin-2-ylmethyl)piperazine-2-carbonitrile
CID 79086103
1-[2-(2-methoxyphenoxy)ethyl]piperazine-2-carbonitrile
CID 79085566
1-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]azetidin-3-yl]piperazine
CID 103173612
1-[(1-ethylimidazol-2-yl)methyl]piperazine-2-carbonitrile
CID 79085370
1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79086081
(3R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methylpiperazine
CID 103173642
1-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carbonitrile
CID 82868583
1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
CID 79084941
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
CID 79085966
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,3,7-trimethyl-1,4-diazepane
CID 103174293

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).