1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea

C14H17ClN2O3 — CID 111435193

IUPAC1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
SMILESCC(NC(=O)NCCCO)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H17ClN2O3/c1-9(17-14(19)16-5-2-6-18)13-8-10-7-11(15)3-4-12(10)20-13/h3-4,7-9,18H,2,5-6H2,1H3,(H2,16,17,19)
InChIKeyFLNRZMYVNKLNDH-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.83
Rot. Bonds5

About 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea

1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea (PubChem CID 111435193) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
PubChem CID111435193
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
SMILESCC(NC(=O)NCCCO)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H17ClN2O3/c1-9(17-14(19)16-5-2-6-18)13-8-10-7-11(15)3-4-12(10)20-13/h3-4,7-9,18H,2,5-6H2,1H3,(H2,16,17,19)
InChIKeyFLNRZMYVNKLNDH-UHFFFAOYSA-N
XLogP2.83
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.83
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

N'-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-N-methylpentanediamide
CID 86803113
3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 97223768
(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
CID 96523126
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46969665
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 100678074
(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51592300
3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide
CID 51872981
3-[1-(1-benzofuran-2-yl)ethylamino]propan-1-ol
CID 43182921
1-[(1S)-1-(5-fluoro-1-benzofuran-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 100700326
1-[1-(4-chlorophenyl)ethyl]-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024080
2-(1-bromoethyl)-5-chloro-1-benzofuran
CID 70533490
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124828131

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea (CID 111435193) is 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea is CC(NC(=O)NCCCO)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea?
The InChIKey is FLNRZMYVNKLNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9(17-14(19)16-5-2-6-18)13-8-10-7-11(15)3-4-12(10)20-13/h3-4,7-9,18H,2,5-6H2,1H3,(H2,16,17,19).
What are the key properties of 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea?
1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea has a molecular weight of 296.75 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 111435193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).