1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea

C16H18ClN3O2 — CID 108883450

IUPAC1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCCCOc1ccccc1Cl)NCc1ccncc1
InChIInChI=1S/C16H18ClN3O2/c17-14-4-1-2-5-15(14)22-11-3-8-19-16(21)20-12-13-6-9-18-10-7-13/h1-2,4-7,9-10H,3,8,11-12H2,(H2,19,20,21)
InChIKeyGRPIXWJTMXWHJP-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.00
Rot. Bonds7

About 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea

1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 108883450) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID108883450
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCCCOc1ccccc1Cl)NCc1ccncc1
InChIInChI=1S/C16H18ClN3O2/c17-14-4-1-2-5-15(14)22-11-3-8-19-16(21)20-12-13-6-9-18-10-7-13/h1-2,4-7,9-10H,3,8,11-12H2,(H2,19,20,21)
InChIKeyGRPIXWJTMXWHJP-UHFFFAOYSA-N
XLogP3.00
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.00
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-[3-(2-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]urea
CID 108883382
1-[2-(2-fluorophenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 112970190
1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883455
1-[3-(2-chlorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]urea
CID 108883586
1-[3-(4-fluorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60605473
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
CID 108883678
1-[3-(2-chlorophenoxy)propyl]-3-(1,3-thiazol-2-yl)urea
CID 108883461
1-[2-(2-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970590
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
1-[3-(2-chlorophenoxy)propyl]-3-naphthalen-1-ylurea
CID 108883534

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea (CID 108883450) is 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCCCOc1ccccc1Cl)NCc1ccncc1.
What is the InChIKey of 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is GRPIXWJTMXWHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-14-4-1-2-5-15(14)22-11-3-8-19-16(21)20-12-13-6-9-18-10-7-13/h1-2,4-7,9-10H,3,8,11-12H2,(H2,19,20,21).
What are the key properties of 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea?
1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 319.79 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 108883450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).