1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea

C18H21N3O2 — CID 154864657

IUPAC1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C18H21N3O2/c22-17(20-16-7-4-10-19-14-16)21-18(8-11-23-12-9-18)13-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H2,20,21,22)
InChIKeyQJWPFRCAJGJSOH-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.99
Rot. Bonds4

About 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea

1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea (PubChem CID 154864657) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea
PubChem CID154864657
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C18H21N3O2/c22-17(20-16-7-4-10-19-14-16)21-18(8-11-23-12-9-18)13-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H2,20,21,22)
InChIKeyQJWPFRCAJGJSOH-UHFFFAOYSA-N
XLogP2.99
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea?
The IUPAC name of 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea (CID 154864657) is 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea.
What is the SMILES notation for 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea?
The canonical SMILES for 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea is O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea?
The InChIKey is QJWPFRCAJGJSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17(20-16-7-4-10-19-14-16)21-18(8-11-23-12-9-18)13-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H2,20,21,22).
What are the key properties of 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea?
1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea has a molecular weight of 311.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyloxan-4-yl)-3-pyridin-3-ylurea is sourced from PubChem (CID 154864657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).