1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea

C20H28N4O3 — CID 118722865

IUPAC1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea
SMILESCCc1ncccc1Oc1cc(CCCC(C)(C)O)cnc1NC(=O)NC
InChIInChI=1S/C20H28N4O3/c1-5-15-16(9-7-11-22-15)27-17-12-14(8-6-10-20(2,3)26)13-23-18(17)24-19(25)21-4/h7,9,11-13,26H,5-6,8,10H2,1-4H3,(H2,21,23,24,25)
InChIKeyUKIPUFLXFPRFNY-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.68
Rot. Bonds8

About 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea

1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea (PubChem CID 118722865) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea
PubChem CID118722865
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea
SMILESCCc1ncccc1Oc1cc(CCCC(C)(C)O)cnc1NC(=O)NC
InChIInChI=1S/C20H28N4O3/c1-5-15-16(9-7-11-22-15)27-17-12-14(8-6-10-20(2,3)26)13-23-18(17)24-19(25)21-4/h7,9,11-13,26H,5-6,8,10H2,1-4H3,(H2,21,23,24,25)
InChIKeyUKIPUFLXFPRFNY-UHFFFAOYSA-N
XLogP3.68
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea (CID 118722865) is 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea is CCc1ncccc1Oc1cc(CCCC(C)(C)O)cnc1NC(=O)NC.
What is the InChIKey of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea?
The InChIKey is UKIPUFLXFPRFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-15-16(9-7-11-22-15)27-17-12-14(8-6-10-20(2,3)26)13-23-18(17)24-19(25)21-4/h7,9,11-13,26H,5-6,8,10H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea?
1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea has a molecular weight of 372.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-ethyl-3-pyridinyl)oxy]-5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 118722865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).