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

C14H19N3O2 — CID 79085542

IUPAC1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccc(CN2CCNCC2C#N)cc1OC
InChIInChI=1S/C14H19N3O2/c1-18-13-4-3-11(7-14(13)19-2)10-17-6-5-16-9-12(17)8-15/h3-4,7,12,16H,5-6,9-10H2,1-2H3
InChIKeyULZUSFAPJUVJAT-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.00
Rot. Bonds4

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

1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile (PubChem CID 79085542) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
PubChem CID79085542
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccc(CN2CCNCC2C#N)cc1OC
InChIInChI=1S/C14H19N3O2/c1-18-13-4-3-11(7-14(13)19-2)10-17-6-5-16-9-12(17)8-15/h3-4,7,12,16H,5-6,9-10H2,1-2H3
InChIKeyULZUSFAPJUVJAT-UHFFFAOYSA-N
XLogP1.00
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile (CID 79085542) is 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile is COc1ccc(CN2CCNCC2C#N)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is ULZUSFAPJUVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-18-13-4-3-11(7-14(13)19-2)10-17-6-5-16-9-12(17)8-15/h3-4,7,12,16H,5-6,9-10H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile?
1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).