1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea

C15H19N3O — CID 135231258

IUPAC1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea
SMILESC=C/C(=C\C=C(C)C)NC(=O)NCc1ccncc1
InChIInChI=1S/C15H19N3O/c1-4-14(6-5-12(2)3)18-15(19)17-11-13-7-9-16-10-8-13/h4-10H,1,11H2,2-3H3,(H2,17,18,19)/b14-6+
InChIKeyWLJXLZUZCWSGEO-MKMNVTDBSA-N
MW257.34 g/mol
LogP2.92
Rot. Bonds5

About 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea

1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135231258) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135231258
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea
SMILESC=C/C(=C\C=C(C)C)NC(=O)NCc1ccncc1
InChIInChI=1S/C15H19N3O/c1-4-14(6-5-12(2)3)18-15(19)17-11-13-7-9-16-10-8-13/h4-10H,1,11H2,2-3H3,(H2,17,18,19)/b14-6+
InChIKeyWLJXLZUZCWSGEO-MKMNVTDBSA-N
XLogP2.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylprop-1-enyl)-3-(pyridin-4-ylmethyl)urea
CID 108909886
N-(benzylcarbamoyl)pyridine-4-carboxamide
CID 871557
6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
CID 43447383
3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 62964312
(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 21177980
N'-propan-2-yl-N-(pyridin-4-ylmethyl)propanediamide
CID 108940811
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
ethane;pyridin-4-ylmethylurea
CID 144877282
2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 88952293
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea (CID 135231258) is 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea is C=C/C(=C\C=C(C)C)NC(=O)NCc1ccncc1.
What is the InChIKey of 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is WLJXLZUZCWSGEO-MKMNVTDBSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-14(6-5-12(2)3)18-15(19)17-11-13-7-9-16-10-8-13/h4-10H,1,11H2,2-3H3,(H2,17,18,19)/b14-6+.
What are the key properties of 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea?
1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 257.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135231258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).