3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

C16H21ClN2O3 — CID 97223768

IUPAC3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESC[C@H](NC(=O)N(C)CC(C)(C)O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H21ClN2O3/c1-10(18-15(20)19(4)9-16(2,3)21)14-8-11-7-12(17)5-6-13(11)22-14/h5-8,10,21H,9H2,1-4H3,(H,18,20)/t10-/m0/s1
InChIKeyXNKGMINVRHUEKU-JTQLQIEISA-N
MW324.81 g/mol
LogP3.56
Rot. Bonds4

About 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (PubChem CID 97223768) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.

Molecular Properties

Compound Name3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
PubChem CID97223768
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESC[C@H](NC(=O)N(C)CC(C)(C)O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H21ClN2O3/c1-10(18-15(20)19(4)9-16(2,3)21)14-8-11-7-12(17)5-6-13(11)22-14/h5-8,10,21H,9H2,1-4H3,(H,18,20)/t10-/m0/s1
InChIKeyXNKGMINVRHUEKU-JTQLQIEISA-N
XLogP3.56
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-N-methylpentanediamide
CID 86803113
1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111435193
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46969665
3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122011198
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 100678074
(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
CID 96523126
(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51592300
(2S)-2-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]-3-methyl-N-[methyl(phenyl)carbamoyl]butanamide
CID 67845303
N-tert-butyl-5-chloro-1-benzofuran-2-carboxamide
CID 19240925
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 17492980
2-(1-bromoethyl)-5-chloro-1-benzofuran
CID 70533490
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2,4-dichlorophenoxy)acetamide
CID 9365848

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The IUPAC name of 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (CID 97223768) is 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.
What is the SMILES notation for 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The canonical SMILES for 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is C[C@H](NC(=O)N(C)CC(C)(C)O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The InChIKey is XNKGMINVRHUEKU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-10(18-15(20)19(4)9-16(2,3)21)14-8-11-7-12(17)5-6-13(11)22-14/h5-8,10,21H,9H2,1-4H3,(H,18,20)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea has a molecular weight of 324.81 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is sourced from PubChem (CID 97223768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).