N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide

C20H22N4O4 — CID 166408632

IUPACN-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(C(=O)c3cccn3C)CC2)c1
InChIInChI=1S/C20H22N4O4/c1-3-18(26)21-14-6-7-17(25)15(13-14)19(27)23-9-11-24(12-10-23)20(28)16-5-4-8-22(16)2/h3-8,13,25H,1,9-12H2,2H3,(H,21,26)
InChIKeyKZCKGRFBJVTXLD-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.45
Rot. Bonds4

About N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide

N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166408632) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166408632
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(C(=O)c3cccn3C)CC2)c1
InChIInChI=1S/C20H22N4O4/c1-3-18(26)21-14-6-7-17(25)15(13-14)19(27)23-9-11-24(12-10-23)20(28)16-5-4-8-22(16)2/h3-8,13,25H,1,9-12H2,2H3,(H,21,26)
InChIKeyKZCKGRFBJVTXLD-UHFFFAOYSA-N
XLogP1.45
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.45
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-(2-ethylmorpholine-4-carbonyl)-4-hydroxyphenyl]prop-2-enamide
CID 166408627
N-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
CID 166412447
N-[3-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
CID 166412526
N-[4-hydroxy-3-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166408639
N-[4-hydroxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166408692
N-[4-hydroxy-3-(2-propylpiperidine-1-carbonyl)phenyl]prop-2-enamide
CID 166408693
N-[4-hydroxy-3-(1-oxo-2,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166415889
N-[3-[3-(2-fluorophenyl)-2,2-dimethylpyrrolidine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
CID 167906502
N-[4-hydroxy-3-[3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166412625
N-[4-hydroxy-3-(1-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)phenyl]prop-2-enamide
CID 166412636
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 134062270
[4-(4-hydroxyphenyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 112763018

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 166408632) is N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(C(=O)c3cccn3C)CC2)c1.
What is the InChIKey of N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is KZCKGRFBJVTXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-18(26)21-14-6-7-17(25)15(13-14)19(27)23-9-11-24(12-10-23)20(28)16-5-4-8-22(16)2/h3-8,13,25H,1,9-12H2,2H3,(H,21,26).
What are the key properties of N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166408632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).