4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile

C15H17N3O — CID 678137

IUPAC4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCN1CCN(C(=O)/C=C/c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17N3O/c1-17-8-10-18(11-9-17)15(19)7-6-13-2-4-14(12-16)5-3-13/h2-7H,8-11H2,1H3/b7-6+
InChIKeyBXLRTOGUAJCKAP-VOTSOKGWSA-N
MW255.32 g/mol
LogP1.35
Rot. Bonds2

About 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 678137) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID678137
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCN1CCN(C(=O)/C=C/c2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H17N3O/c1-17-8-10-18(11-9-17)15(19)7-6-13-2-4-14(12-16)5-3-13/h2-7H,8-11H2,1H3/b7-6+
InChIKeyBXLRTOGUAJCKAP-VOTSOKGWSA-N
XLogP1.35
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
(E)-3-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 67083971
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929
4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 77104080
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile (CID 678137) is 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile is CN1CCN(C(=O)/C=C/c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is BXLRTOGUAJCKAP-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17N3O/c1-17-8-10-18(11-9-17)15(19)7-6-13-2-4-14(12-16)5-3-13/h2-7H,8-11H2,1H3/b7-6+.
What are the key properties of 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 678137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).