1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea

C23H33N3O2 — CID 5217676

IUPAC1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
SMILESCCCCCCCCCCOc1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H33N3O2/c1-2-3-4-5-6-7-8-9-17-28-22-14-12-21(13-15-22)26-23(27)25-19-20-11-10-16-24-18-20/h10-16,18H,2-9,17,19H2,1H3,(H2,25,26,27)
InChIKeyFVAPFRGHMQODDO-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.92
Rot. Bonds13

About 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea

1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 5217676) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
PubChem CID5217676
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
SMILESCCCCCCCCCCOc1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C23H33N3O2/c1-2-3-4-5-6-7-8-9-17-28-22-14-12-21(13-15-22)26-23(27)25-19-20-11-10-16-24-18-20/h10-16,18H,2-9,17,19H2,1H3,(H2,25,26,27)
InChIKeyFVAPFRGHMQODDO-UHFFFAOYSA-N
XLogP5.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-[(4-methylphenyl)methyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]urea
CID 156825214
3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide
CID 58597342
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
N'-(4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)propanediamide
CID 108947690
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123644948
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849

Frequently Asked Questions

What is the IUPAC name of 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea (CID 5217676) is 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea is CCCCCCCCCCOc1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is FVAPFRGHMQODDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-2-3-4-5-6-7-8-9-17-28-22-14-12-21(13-15-22)26-23(27)25-19-20-11-10-16-24-18-20/h10-16,18H,2-9,17,19H2,1H3,(H2,25,26,27).
What are the key properties of 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea?
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 383.54 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 5217676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).