1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea

C17H19N3O2 — CID 108874547

IUPAC1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea
SMILESCc1ccc(C(=O)CCNC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C17H19N3O2/c1-13-2-4-15(5-3-13)16(21)8-11-19-17(22)20-12-14-6-9-18-10-7-14/h2-7,9-10H,8,11-12H2,1H3,(H2,19,20,22)
InChIKeyYAJLCTUEUIYCTF-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.46
Rot. Bonds6

About 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea

1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 108874547) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID108874547
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea
SMILESCc1ccc(C(=O)CCNC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C17H19N3O2/c1-13-2-4-15(5-3-13)16(21)8-11-19-17(22)20-12-14-6-9-18-10-7-14/h2-7,9-10H,8,11-12H2,1H3,(H2,19,20,22)
InChIKeyYAJLCTUEUIYCTF-UHFFFAOYSA-N
XLogP2.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea
CID 47051665
1-[(3-bromophenyl)methyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874750
1-(4-methylphenyl)-2-pyridin-4-ylethanone
CID 11367827
1-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874692
3-[(4-methylphenyl)methylcarbamoylamino]-N-propylpropanamide
CID 47322497
4-N-(4-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047754
1-[2-(2-hydroxyethoxy)ethyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874595
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-4-ylmethyl)propanediamide
CID 108961964
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
1-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874734
1-(4-methylphenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propan-1-one
CID 62613135
1-(4-methylphenyl)-3-(pyridin-3-ylmethylamino)propan-1-one
CID 94270981

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea (CID 108874547) is 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea is Cc1ccc(C(=O)CCNC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is YAJLCTUEUIYCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-13-2-4-15(5-3-13)16(21)8-11-19-17(22)20-12-14-6-9-18-10-7-14/h2-7,9-10H,8,11-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea?
1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 297.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 108874547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).