1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea

C19H21N3O4 — CID 90579478

IUPAC1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#CCOc2ccc(C)nc2)c1OC
InChIInChI=1S/C19H21N3O4/c1-14-9-10-15(13-21-14)26-12-5-4-11-20-19(23)22-16-7-6-8-17(24-2)18(16)25-3/h6-10,13H,11-12H2,1-3H3,(H2,20,22,23)
InChIKeyFOFVANJNYIQEGD-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.61
Rot. Bonds6

About 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea

1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea (PubChem CID 90579478) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
PubChem CID90579478
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#CCOc2ccc(C)nc2)c1OC
InChIInChI=1S/C19H21N3O4/c1-14-9-10-15(13-21-14)26-12-5-4-11-20-19(23)22-16-7-6-8-17(24-2)18(16)25-3/h6-10,13H,11-12H2,1-3H3,(H2,20,22,23)
InChIKeyFOFVANJNYIQEGD-UHFFFAOYSA-N
XLogP2.61
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
2-(2-methoxyphenoxy)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]acetamide
CID 90579328
1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579458
1-(2,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579062
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-2-phenylacetamide
CID 90579339
2-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzamide
CID 90579264
1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579058
4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
3-chloro-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzamide
CID 90579289
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]thiophene-2-carboxamide
CID 90579362

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea (CID 90579478) is 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea is COc1cccc(NC(=O)NCC#CCOc2ccc(C)nc2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
The InChIKey is FOFVANJNYIQEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-14-9-10-15(13-21-14)26-12-5-4-11-20-19(23)22-16-7-6-8-17(24-2)18(16)25-3/h6-10,13H,11-12H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea has a molecular weight of 355.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea is sourced from PubChem (CID 90579478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).