N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide

C22H22N4O3 — CID 166412447

IUPACN-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C22H22N4O3/c1-2-21(28)24-18-7-8-20(27)19(13-18)22(29)26-11-9-25(10-12-26)15-17-5-3-16(14-23)4-6-17/h2-8,13,27H,1,9-12,15H2,(H,24,28)
InChIKeyFROWNCZYBGSWER-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.35
Rot. Bonds5

About N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide

N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide (PubChem CID 166412447) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
PubChem CID166412447
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C22H22N4O3/c1-2-21(28)24-18-7-8-20(27)19(13-18)22(29)26-11-9-25(10-12-26)15-17-5-3-16(14-23)4-6-17/h2-8,13,27H,1,9-12,15H2,(H,24,28)
InChIKeyFROWNCZYBGSWER-UHFFFAOYSA-N
XLogP2.35
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
N-[3-(2-ethylmorpholine-4-carbonyl)-4-hydroxyphenyl]prop-2-enamide
CID 166408627
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
N-[4-hydroxy-3-(1-oxo-2,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166415889
1-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-cyclopropylurea
CID 55884104
N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166408639
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide (CID 166412447) is N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
The InChIKey is FROWNCZYBGSWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-2-21(28)24-18-7-8-20(27)19(13-18)22(29)26-11-9-25(10-12-26)15-17-5-3-16(14-23)4-6-17/h2-8,13,27H,1,9-12,15H2,(H,24,28).
What are the key properties of N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide?
N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide has a molecular weight of 390.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide is sourced from PubChem (CID 166412447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).