1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile

C15H19N3O2 — CID 79086081

IUPAC1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccc(C(C)=O)cc1CN1CCNCC1C#N
InChIInChI=1S/C15H19N3O2/c1-11(19)12-3-4-15(20-2)13(7-12)10-18-6-5-17-9-14(18)8-16/h3-4,7,14,17H,5-6,9-10H2,1-2H3
InChIKeyRPRMMHZPTBIYTO-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.20
Rot. Bonds4

About 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile

1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile (PubChem CID 79086081) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
PubChem CID79086081
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
SMILESCOc1ccc(C(C)=O)cc1CN1CCNCC1C#N
InChIInChI=1S/C15H19N3O2/c1-11(19)12-3-4-15(20-2)13(7-12)10-18-6-5-17-9-14(18)8-16/h3-4,7,14,17H,5-6,9-10H2,1-2H3
InChIKeyRPRMMHZPTBIYTO-UHFFFAOYSA-N
XLogP1.20
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085242
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
2-(5-acetyl-2-methoxyphenyl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119469990
1-[3-[(2,5-dimethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 64980172
1-(3-fluoro-4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79086554
1-[2-(2-methoxyphenoxy)ethyl]piperazine-2-carbonitrile
CID 79085566
4-[(5-acetyl-2-methoxyphenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66062368
1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazine-2-carbonitrile
CID 103173617
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[4-methoxy-3-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]ethanone
CID 103714072

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile (CID 79086081) is 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile is COc1ccc(C(C)=O)cc1CN1CCNCC1C#N.
What is the InChIKey of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is RPRMMHZPTBIYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(19)12-3-4-15(20-2)13(7-12)10-18-6-5-17-9-14(18)8-16/h3-4,7,14,17H,5-6,9-10H2,1-2H3.
What are the key properties of 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile?
1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-2-methoxyphenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79086081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).