[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate

C21H18N4O4 — CID 108928778

IUPAC[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)c2cnccn2)c1
InChIInChI=1S/C21H18N4O4/c1-14(26)29-17-7-4-6-15(11-17)20(27)25-18-8-3-2-5-16(18)12-24-21(28)19-13-22-9-10-23-19/h2-11,13H,12H2,1H3,(H,24,28)(H,25,27)
InChIKeyINWJJYPZXXHOBO-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.58
Rot. Bonds6

About [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928778) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928778
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)c2cnccn2)c1
InChIInChI=1S/C21H18N4O4/c1-14(26)29-17-7-4-6-15(11-17)20(27)25-18-8-3-2-5-16(18)12-24-21(28)19-13-22-9-10-23-19/h2-11,13H,12H2,1H3,(H,24,28)(H,25,27)
InChIKeyINWJJYPZXXHOBO-UHFFFAOYSA-N
XLogP2.58
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928840
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928616
[3-[[4-(pyridine-2-carbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927700
N-[[2-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925835
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928778) is [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)c2cnccn2)c1.
What is the InChIKey of [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is INWJJYPZXXHOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-14(26)29-17-7-4-6-15(11-17)20(27)25-18-8-3-2-5-16(18)12-24-21(28)19-13-22-9-10-23-19/h2-11,13H,12H2,1H3,(H,24,28)(H,25,27).
What are the key properties of [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 390.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).