1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea

C23H21N3O3 — CID 86940266

IUPAC1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2cccc(Oc3ccncc3)c2)cc1
InChIInChI=1S/C23H21N3O3/c1-2-16-28-20-8-6-18(7-9-20)10-15-25-23(27)26-19-4-3-5-22(17-19)29-21-11-13-24-14-12-21/h1,3-9,11-14,17H,10,15-16H2,(H2,25,26,27)
InChIKeyPMCSOXHVGUXBNH-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.25
Rot. Bonds8

About 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea

1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea (PubChem CID 86940266) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
PubChem CID86940266
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
SMILESC#CCOc1ccc(CCNC(=O)Nc2cccc(Oc3ccncc3)c2)cc1
InChIInChI=1S/C23H21N3O3/c1-2-16-28-20-8-6-18(7-9-20)10-15-25-23(27)26-19-4-3-5-22(17-19)29-21-11-13-24-14-12-21/h1,3-9,11-14,17H,10,15-16H2,(H2,25,26,27)
InChIKeyPMCSOXHVGUXBNH-UHFFFAOYSA-N
XLogP4.25
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86962670
1-(3-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 5297462
1-[3-(cyanomethoxy)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 51116764
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47085432
1-(3-chlorophenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 10020988
1-(2-chloro-4-methoxyphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86876809
1-(2-methoxy-4-methylphenyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875415
N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577466
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 86875382
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875421
N-[3-(2-pyridin-4-ylethylcarbamoylamino)phenyl]propanamide
CID 71848876
1-pyridin-4-yl-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 118293299

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea (CID 86940266) is 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea is C#CCOc1ccc(CCNC(=O)Nc2cccc(Oc3ccncc3)c2)cc1.
What is the InChIKey of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea?
The InChIKey is PMCSOXHVGUXBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-16-28-20-8-6-18(7-9-20)10-15-25-23(27)26-19-4-3-5-22(17-19)29-21-11-13-24-14-12-21/h1,3-9,11-14,17H,10,15-16H2,(H2,25,26,27).
What are the key properties of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea?
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea has a molecular weight of 387.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 86940266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).