(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C15H17N3O2 — CID 82110570

IUPAC(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2cccc(O)c2)CC1
InChIInChI=1S/C15H17N3O2/c1-17-5-7-18(8-6-17)15(20)13(11-16)9-12-3-2-4-14(19)10-12/h2-4,9-10,19H,5-8H2,1H3/b13-9+
InChIKeyJKBNAOJXULLBJY-UKTHLTGXSA-N
MW271.32 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 82110570) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID82110570
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2cccc(O)c2)CC1
InChIInChI=1S/C15H17N3O2/c1-17-5-7-18(8-6-17)15(20)13(11-16)9-12-3-2-4-14(19)10-12/h2-4,9-10,19H,5-8H2,1H3/b13-9+
InChIKeyJKBNAOJXULLBJY-UKTHLTGXSA-N
XLogP1.07
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979489
(E)-3-(3-hydroxyphenyl)-2-(3-methylbenzoyl)prop-2-enenitrile
CID 18284234
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108862090
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71245599

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 82110570) is (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C/c2cccc(O)c2)CC1.
What is the InChIKey of (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is JKBNAOJXULLBJY-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17-5-7-18(8-6-17)15(20)13(11-16)9-12-3-2-4-14(19)10-12/h2-4,9-10,19H,5-8H2,1H3/b13-9+.
What are the key properties of (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 271.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 82110570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).