1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea

C22H23BrN4O — CID 66962902

IUPAC1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea
SMILESCCCNC(=O)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C22H23BrN4O/c1-2-10-26-22(28)27-21(16-6-3-9-19(23)13-16)20(17-7-4-11-24-14-17)18-8-5-12-25-15-18/h3-9,11-15,20-21H,2,10H2,1H3,(H2,26,27,28)
InChIKeyPHHMRDIGAOOTKA-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.82
Rot. Bonds7

About 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea

1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea (PubChem CID 66962902) has the molecular formula C22H23BrN4O and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea
PubChem CID66962902
Molecular FormulaC22H23BrN4O
Molecular Weight439.36 g/mol
Exact Mass438.11
IUPAC Name1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea
SMILESCCCNC(=O)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C22H23BrN4O/c1-2-10-26-22(28)27-21(16-6-3-9-19(23)13-16)20(17-7-4-11-24-14-17)18-8-5-12-25-15-18/h3-9,11-15,20-21H,2,10H2,1H3,(H2,26,27,28)
InChIKeyPHHMRDIGAOOTKA-UHFFFAOYSA-N
XLogP4.82
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122180042
4-(3-(4-bromobenzyl)ureido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16067975
cis-[3-(3-Bromo-phenyl)-3-pyridin-3-yl-allyl]-methyl-amine;C2H4O4
CID 20478947
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CID 21037604
1-(4-Piperidin-1-yl)butyl-3-(4-pyridin-3-ylphenyl)urea
CID 46830771
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CID 46882875
1-[(S)-(3-bromopyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
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CID 139532038
N-phenyl-2-(pyridin-3-yl)piperidine-1-carboxamide
CID 2893964
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
1-(3-Bromo-phenyl)-3-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-urea
CID 25009564

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea?
The IUPAC name of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea (CID 66962902) is 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea?
The canonical SMILES for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea is CCCNC(=O)NC(c1cccc(Br)c1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea?
The InChIKey is PHHMRDIGAOOTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O/c1-2-10-26-22(28)27-21(16-6-3-9-19(23)13-16)20(17-7-4-11-24-14-17)18-8-5-12-25-15-18/h3-9,11-15,20-21H,2,10H2,1H3,(H2,26,27,28).
What are the key properties of 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea?
1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea has a molecular weight of 439.36 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2,2-dipyridin-3-ylethyl]-3-propylurea is sourced from PubChem (CID 66962902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).