(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile

C17H22N4O2 — CID 166435242

IUPAC(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile
SMILESCOc1ccccc1N1CCN(CC(=O)/C(C#N)=C(/C)N)CC1
InChIInChI=1S/C17H22N4O2/c1-13(19)14(11-18)16(22)12-20-7-9-21(10-8-20)15-5-3-4-6-17(15)23-2/h3-6H,7-10,12,19H2,1-2H3/b14-13-
InChIKeyIXTPUZSNXHPZKS-YPKPFQOOSA-N
MW314.39 g/mol
LogP1.14
Rot. Bonds5

About (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile

(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile (PubChem CID 166435242) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile
PubChem CID166435242
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile
SMILESCOc1ccccc1N1CCN(CC(=O)/C(C#N)=C(/C)N)CC1
InChIInChI=1S/C17H22N4O2/c1-13(19)14(11-18)16(22)12-20-7-9-21(10-8-20)15-5-3-4-6-17(15)23-2/h3-6H,7-10,12,19H2,1-2H3/b14-13-
InChIKeyIXTPUZSNXHPZKS-YPKPFQOOSA-N
XLogP1.14
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6217654
N-(2-acetamidoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 36845006
(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
CID 18954705
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
1-(4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone chloride
CID 53351715
N-(4-aminophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 175654262
ethyl 2-imino-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 173461955
N-(2,6-ditert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxopropanamide
CID 67940510
2-benzyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropanamide
CID 67612939
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile (CID 166435242) is (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile is COc1ccccc1N1CCN(CC(=O)/C(C#N)=C(/C)N)CC1.
What is the InChIKey of (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile?
The InChIKey is IXTPUZSNXHPZKS-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13(19)14(11-18)16(22)12-20-7-9-21(10-8-20)15-5-3-4-6-17(15)23-2/h3-6H,7-10,12,19H2,1-2H3/b14-13-.
What are the key properties of (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile has a molecular weight of 314.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]but-2-enenitrile is sourced from PubChem (CID 166435242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).