1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea

C18H17N3O4 — CID 134040562

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-12(17-11-13-5-3-4-6-16(13)25-17)20(2)18(22)19-14-7-9-15(10-8-14)21(23)24/h3-12H,1-2H3,(H,19,22)
InChIKeyAWZZEKYAMSTDFF-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.57
Rot. Bonds4

About 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea

1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 134040562) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea
PubChem CID134040562
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-12(17-11-13-5-3-4-6-16(13)25-17)20(2)18(22)19-14-7-9-15(10-8-14)21(23)24/h3-12H,1-2H3,(H,19,22)
InChIKeyAWZZEKYAMSTDFF-UHFFFAOYSA-N
XLogP4.57
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylphenyl)-1-[1-(1-benzofuran-2-yl)ethyl]-1-methylurea
CID 134040575
(1S)-1-(1-benzofuran-2-yl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 51873250
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzamide
CID 42946017
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 51938630
N-[1-(1-benzofuran-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzamide
CID 46550836
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
N-[1-(1-benzofuran-2-yl)ethyl]-2-methoxy-N-methylpropanamide
CID 115588204
3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049773
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
CID 17296716
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 47493616
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(4-methylbenzoyl)amino]urea
CID 42951445

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea (CID 134040562) is 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea is CC(c1cc2ccccc2o1)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is AWZZEKYAMSTDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(17-11-13-5-3-4-6-16(13)25-17)20(2)18(22)19-14-7-9-15(10-8-14)21(23)24/h3-12H,1-2H3,(H,19,22).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea?
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 339.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 134040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).