3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

C22H25N3O3 — CID 52906828

IUPAC3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccccn2)Cc2ccco2)cc1
InChIInChI=1S/C22H25N3O3/c1-2-3-14-27-20-11-9-18(10-12-20)24-22(26)25(17-21-8-6-15-28-21)16-19-7-4-5-13-23-19/h4-13,15H,2-3,14,16-17H2,1H3,(H,24,26)
InChIKeyLMQGPRJZFHFGKH-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.09
Rot. Bonds9

About 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea (PubChem CID 52906828) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
PubChem CID52906828
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
SMILESCCCCOc1ccc(NC(=O)N(Cc2ccccn2)Cc2ccco2)cc1
InChIInChI=1S/C22H25N3O3/c1-2-3-14-27-20-11-9-18(10-12-20)24-22(26)25(17-21-8-6-15-28-21)16-19-7-4-5-13-23-19/h4-13,15H,2-3,14,16-17H2,1H3,(H,24,26)
InChIKeyLMQGPRJZFHFGKH-UHFFFAOYSA-N
XLogP5.09
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Ethoxyphenyl)picolinamide
CID 904031
N-(2-furylmethyl)-N'-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)thiourea
CID 4098194
N-(6-methoxypyridin-3-yl)furan-2-carboxamide
CID 4780428
N1-(2-(furan-2-yl)-2-morpholinoethyl)-N2-(pyridin-2-ylmethyl)oxalamide
CID 16194916
1-(2-furylmethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1917153
7-[(3-acetylphenyl)amino]-6-(2-furylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3237159
2-Furancarboxamide, N-3-pyridinyl-
CID 148023
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrole-2-carboxamide
CID 10315346
N-[(furan-2-yl)methyl]pyridin-3-amine
CID 4962056
Furan-2-carboxylic acid {[(tert-butylcarbamoyl-pyridin-4-yl-methyl)-(2-ethoxy-phenyl)-carbamoyl]-methyl}-amide
CID 644391
N-{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-N'-pyridin-2-yl-N-m-tolyl-succinamide
CID 652502
N-[1,1,1,3,3,3-hexafluoro-2-(pyridin-2-ylmethylamino)propan-2-yl]furan-2-carboxamide
CID 658458

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea (CID 52906828) is 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea is CCCCOc1ccc(NC(=O)N(Cc2ccccn2)Cc2ccco2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea?
The InChIKey is LMQGPRJZFHFGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-3-14-27-20-11-9-18(10-12-20)24-22(26)25(17-21-8-6-15-28-21)16-19-7-4-5-13-23-19/h4-13,15H,2-3,14,16-17H2,1H3,(H,24,26).
What are the key properties of 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea?
3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea has a molecular weight of 379.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 52906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).