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

C18H22N2O2 — CID 86927709

IUPAC1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCc1ccccc1CN(C)C(=O)NC1CCCc2occc21
InChIInChI=1S/C18H22N2O2/c1-13-6-3-4-7-14(13)12-20(2)18(21)19-16-8-5-9-17-15(16)10-11-22-17/h3-4,6-7,10-11,16H,5,8-9,12H2,1-2H3,(H,19,21)
InChIKeyPLEWTVHZBITJNW-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.81
Rot. Bonds3

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

1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 86927709) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID86927709
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCc1ccccc1CN(C)C(=O)NC1CCCc2occc21
InChIInChI=1S/C18H22N2O2/c1-13-6-3-4-7-14(13)12-20(2)18(21)19-16-8-5-9-17-15(16)10-11-22-17/h3-4,6-7,10-11,16H,5,8-9,12H2,1-2H3,(H,19,21)
InChIKeyPLEWTVHZBITJNW-UHFFFAOYSA-N
XLogP3.81
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 86927691
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 64817499
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2543063
2-[benzenesulfonyl(methyl)amino]-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 71942327
N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 54941936
1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 86876554
(2S)-2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)propanamide
CID 61274318
1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78882784
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
2-amino-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pentanamide
CID 61273942
1-(4-iodo-2-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891844
1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 97213116

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 86927709) is 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is Cc1ccccc1CN(C)C(=O)NC1CCCc2occc21.
What is the InChIKey of 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is PLEWTVHZBITJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-6-3-4-7-14(13)12-20(2)18(21)19-16-8-5-9-17-15(16)10-11-22-17/h3-4,6-7,10-11,16H,5,8-9,12H2,1-2H3,(H,19,21).
What are the key properties of 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 298.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 86927709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).