1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea

C18H19N3O4 — CID 90579058

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
SMILESCOc1ccc(NC(=O)NCC#CCOc2cccnc2)cc1OC
InChIInChI=1S/C18H19N3O4/c1-23-16-8-7-14(12-17(16)24-2)21-18(22)20-10-3-4-11-25-15-6-5-9-19-13-15/h5-9,12-13H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeySPMDTRDPXGGQNE-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.30
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea

1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea (PubChem CID 90579058) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
PubChem CID90579058
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
SMILESCOc1ccc(NC(=O)NCC#CCOc2cccnc2)cc1OC
InChIInChI=1S/C18H19N3O4/c1-23-16-8-7-14(12-17(16)24-2)21-18(22)20-10-3-4-11-25-15-6-5-9-19-13-15/h5-9,12-13H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeySPMDTRDPXGGQNE-UHFFFAOYSA-N
XLogP2.30
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.30
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-(2,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579062
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90579027
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285
2-phenoxy-N-(4-pyridin-3-yloxybut-2-ynyl)propanamide
CID 90578916
1-[3-(2-chlorophenyl)prop-2-ynyl]-3-(3,4-dimethoxyphenyl)urea
CID 90552926
2-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]benzamide
CID 90580585
1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579458
1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579478
1-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 47032165
3,4-dimethoxy-N-(4-pyridin-3-yloxyphenyl)benzamide
CID 90643074
3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578880

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea (CID 90579058) is 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea is COc1ccc(NC(=O)NCC#CCOc2cccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea?
The InChIKey is SPMDTRDPXGGQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-23-16-8-7-14(12-17(16)24-2)21-18(22)20-10-3-4-11-25-15-6-5-9-19-13-15/h5-9,12-13H,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea?
1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea has a molecular weight of 341.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea is sourced from PubChem (CID 90579058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).