1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C16H17IN2O2 — CID 78891844

IUPAC1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCc1cc(I)ccc1NC(=O)NC1CCCc2occc21
InChIInChI=1S/C16H17IN2O2/c1-10-9-11(17)5-6-13(10)18-16(20)19-14-3-2-4-15-12(14)7-8-21-15/h5-9,14H,2-4H2,1H3,(H2,18,19,20)
InChIKeyONZQOWQQMRQKGC-UHFFFAOYSA-N
MW396.23 g/mol
LogP4.39
Rot. Bonds2

About 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 78891844) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID78891844
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Name1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCc1cc(I)ccc1NC(=O)NC1CCCc2occc21
InChIInChI=1S/C16H17IN2O2/c1-10-9-11(17)5-6-13(10)18-16(20)19-14-3-2-4-15-12(14)7-8-21-15/h5-9,14H,2-4H2,1H3,(H2,18,19,20)
InChIKeyONZQOWQQMRQKGC-UHFFFAOYSA-N
XLogP4.39
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78890613
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853
1-(3-chlorophenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891837
(2S)-2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 61274318
1-(4-chloro-3-fluorophenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78890822
1-(2-hydroxycyclohexyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 110933290
2-(4-iodophenoxy)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 78849389
2,5-dimethyl-4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)phenol
CID 106954243
1-(5-propan-2-yl-1,3-thiazol-2-yl)-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 164636843
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78882784
2,4,5-trimethyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]furan-3-carboxamide
CID 95383153

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 78891844) is 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is Cc1cc(I)ccc1NC(=O)NC1CCCc2occc21.
What is the InChIKey of 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is ONZQOWQQMRQKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c1-10-9-11(17)5-6-13(10)18-16(20)19-14-3-2-4-15-12(14)7-8-21-15/h5-9,14H,2-4H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 396.23 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 78891844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).