1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea

C20H24N4O2 — CID 122567730

IUPAC1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCCCCN(Cc1cccnc1)C(=O)NCc1nc2c(C)cccc2o1
InChIInChI=1S/C20H24N4O2/c1-3-4-11-24(14-16-8-6-10-21-12-16)20(25)22-13-18-23-19-15(2)7-5-9-17(19)26-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,25)
InChIKeyJVSYYEWOAQUVPA-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.04
Rot. Bonds7

About 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea

1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 122567730) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea
PubChem CID122567730
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea
SMILESCCCCN(Cc1cccnc1)C(=O)NCc1nc2c(C)cccc2o1
InChIInChI=1S/C20H24N4O2/c1-3-4-11-24(14-16-8-6-10-21-12-16)20(25)22-13-18-23-19-15(2)7-5-9-17(19)26-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,25)
InChIKeyJVSYYEWOAQUVPA-UHFFFAOYSA-N
XLogP4.04
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-butyl-3-(1H-imidazol-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 119064187
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 78786414
1-butyl-3-(2-oxo-1H-pyridin-3-yl)-1-(pyridin-3-ylmethyl)urea
CID 72856995
2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1200755
N-[2-[octyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyridine-3-carboxamide
CID 42778869
1-[2-(dimethylamino)ethyl]-3-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 87036375
2-methyl-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 131896751
N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 122571012
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
N-methyl-N-[methyl(pyridin-3-ylmethyl)sulfamoyl]butan-1-amine
CID 86931183
3-[ethyl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61200236
2-[carboxymethyl(pyridin-3-ylmethylcarbamoyl)amino]acetic acid
CID 63645773

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea (CID 122567730) is 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea is CCCCN(Cc1cccnc1)C(=O)NCc1nc2c(C)cccc2o1.
What is the InChIKey of 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is JVSYYEWOAQUVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-4-11-24(14-16-8-6-10-21-12-16)20(25)22-13-18-23-19-15(2)7-5-9-17(19)26-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,22,25).
What are the key properties of 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea?
1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 352.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 122567730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).