1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea

C23H24N4O2 — CID 42691320

IUPAC1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea
SMILESC=CCNC(=O)N(Cc1ccccn1)c1ccc(Oc2cccc(C)c2C)nc1
InChIInChI=1S/C23H24N4O2/c1-4-13-25-23(28)27(16-19-9-5-6-14-24-19)20-11-12-22(26-15-20)29-21-10-7-8-17(2)18(21)3/h4-12,14-15H,1,13,16H2,2-3H3,(H,25,28)
InChIKeyPEBWHSIMEISUIX-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.79
Rot. Bonds7

About 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea

1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea (PubChem CID 42691320) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea
PubChem CID42691320
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea
SMILESC=CCNC(=O)N(Cc1ccccn1)c1ccc(Oc2cccc(C)c2C)nc1
InChIInChI=1S/C23H24N4O2/c1-4-13-25-23(28)27(16-19-9-5-6-14-24-19)20-11-12-22(26-15-20)29-21-10-7-8-17(2)18(21)3/h4-12,14-15H,1,13,16H2,2-3H3,(H,25,28)
InChIKeyPEBWHSIMEISUIX-UHFFFAOYSA-N
XLogP4.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea (CID 42691320) is 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea is C=CCNC(=O)N(Cc1ccccn1)c1ccc(Oc2cccc(C)c2C)nc1.
What is the InChIKey of 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea?
The InChIKey is PEBWHSIMEISUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-4-13-25-23(28)27(16-19-9-5-6-14-24-19)20-11-12-22(26-15-20)29-21-10-7-8-17(2)18(21)3/h4-12,14-15H,1,13,16H2,2-3H3,(H,25,28).
What are the key properties of 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea?
1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea has a molecular weight of 388.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-3-prop-2-enyl-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 42691320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).