1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea

C17H21N3O2 — CID 72545415

IUPAC1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea
SMILESCC(C)(C)NC(=O)Nc1ncccc1OCc1ccccc1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)20-16(21)19-15-14(10-7-11-18-15)22-12-13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H2,18,19,20,21)
InChIKeyAQZADHLLCRISGP-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.58
Rot. Bonds4

About 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea

1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea (PubChem CID 72545415) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea
PubChem CID72545415
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea
SMILESCC(C)(C)NC(=O)Nc1ncccc1OCc1ccccc1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)20-16(21)19-15-14(10-7-11-18-15)22-12-13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H2,18,19,20,21)
InChIKeyAQZADHLLCRISGP-UHFFFAOYSA-N
XLogP3.58
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea?
The IUPAC name of 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea (CID 72545415) is 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea is CC(C)(C)NC(=O)Nc1ncccc1OCc1ccccc1.
What is the InChIKey of 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea?
The InChIKey is AQZADHLLCRISGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)20-16(21)19-15-14(10-7-11-18-15)22-12-13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea?
1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea has a molecular weight of 299.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-phenylmethoxy-2-pyridinyl)urea is sourced from PubChem (CID 72545415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).