1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea

C14H21ClN2O3 — CID 108883517

IUPAC1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-2-11(10-18)17-14(19)16-8-5-9-20-13-7-4-3-6-12(13)15/h3-4,6-7,11,18H,2,5,8-10H2,1H3,(H2,16,17,19)
InChIKeyVXEOYNYQKYHMLO-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.18
Rot. Bonds8

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

1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 108883517) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID108883517
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C14H21ClN2O3/c1-2-11(10-18)17-14(19)16-8-5-9-20-13-7-4-3-6-12(13)15/h3-4,6-7,11,18H,2,5,8-10H2,1H3,(H2,16,17,19)
InChIKeyVXEOYNYQKYHMLO-UHFFFAOYSA-N
XLogP2.18
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.18
H-Bond Donors ≤ 53
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-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
CID 75816995
ethyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883684
1-[3-(2-chlorophenoxy)propyl]-3-(2-ethoxyphenyl)urea
CID 108883575
1-[3-(2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 108883405
1-(4-tert-butylphenyl)-3-[3-(2-chlorophenoxy)propyl]urea
CID 108883554
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
CID 108883678
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-[3-(2-chlorophenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108883342
2-(2-chlorophenoxy)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 133239938

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea (CID 108883517) is 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCCCOc1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is VXEOYNYQKYHMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-2-11(10-18)17-14(19)16-8-5-9-20-13-7-4-3-6-12(13)15/h3-4,6-7,11,18H,2,5,8-10H2,1H3,(H2,16,17,19).
What are the key properties of 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea?
1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 300.79 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 108883517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).