1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea

C13H16ClN3O2 — CID 108883678

IUPAC1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C13H16ClN3O2/c14-11-5-1-2-6-12(11)19-10-4-9-17-13(18)16-8-3-7-15/h1-2,5-6H,3-4,8-10H2,(H2,16,17,18)
InChIKeyCADPPNSMADLOEK-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.32
Rot. Bonds7

About 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea

1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea (PubChem CID 108883678) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
PubChem CID108883678
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C13H16ClN3O2/c14-11-5-1-2-6-12(11)19-10-4-9-17-13(18)16-8-3-7-15/h1-2,5-6H,3-4,8-10H2,(H2,16,17,18)
InChIKeyCADPPNSMADLOEK-UHFFFAOYSA-N
XLogP2.32
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.32
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
ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
1-[3-(2-chlorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]urea
CID 108883586
1-[3-(2-chlorophenoxy)propyl]-3-(pyridin-4-ylmethyl)urea
CID 108883450
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
1-[3-(2-chlorophenoxy)propyl]-3-(2-ethoxyphenyl)urea
CID 108883575
1-[3-(2-chlorophenoxy)propyl]-3-(1,3-thiazol-2-yl)urea
CID 108883461
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-[3-(2-chlorophenoxy)propyl]-3-naphthalen-1-ylurea
CID 108883534
1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108883517
1-[[3-(aminomethyl)phenyl]methyl]-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883455

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea?
The IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea (CID 108883678) is 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea?
The canonical SMILES for 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea is N#CCCNC(=O)NCCCOc1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea?
The InChIKey is CADPPNSMADLOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-11-5-1-2-6-12(11)19-10-4-9-17-13(18)16-8-3-7-15/h1-2,5-6H,3-4,8-10H2,(H2,16,17,18).
What are the key properties of 1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea?
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea has a molecular weight of 281.74 g/mol, XLogP of 2.32, 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-(2-cyanoethyl)urea is sourced from PubChem (CID 108883678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).