1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea

C14H19ClN2O3 — CID 99585476

IUPAC1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea
SMILESCC[C@@H](O)CCNC(=O)Nc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H19ClN2O3/c1-2-11(18)3-5-16-14(19)17-12-8-10(15)7-9-4-6-20-13(9)12/h7-8,11,18H,2-6H2,1H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyCXVJFWYUQCYGAZ-LLVKDONJSA-N
MW298.77 g/mol
LogP2.56
Rot. Bonds5

About 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea

1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea (PubChem CID 99585476) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea
PubChem CID99585476
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea
SMILESCC[C@@H](O)CCNC(=O)Nc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C14H19ClN2O3/c1-2-11(18)3-5-16-14(19)17-12-8-10(15)7-9-4-6-20-13(9)12/h7-8,11,18H,2-6H2,1H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyCXVJFWYUQCYGAZ-LLVKDONJSA-N
XLogP2.56
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea (CID 99585476) is 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea is CC[C@@H](O)CCNC(=O)Nc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea?
The InChIKey is CXVJFWYUQCYGAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-11(18)3-5-16-14(19)17-12-8-10(15)7-9-4-6-20-13(9)12/h7-8,11,18H,2-6H2,1H3,(H2,16,17,19)/t11-/m1/s1.
What are the key properties of 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea?
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea has a molecular weight of 298.77 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-[(3R)-3-hydroxypentyl]urea is sourced from PubChem (CID 99585476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).