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

C18H17N3O4 — CID 86855244

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
SMILESCC(NC(=O)NCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIInChI=1S/C18H17N3O4/c1-12(17-10-14-6-2-3-8-16(14)25-17)20-18(22)19-11-13-5-4-7-15(9-13)21(23)24/h2-10,12H,11H2,1H3,(H2,19,20,22)
InChIKeyYNQHEVOWAUIGJI-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.90
Rot. Bonds5

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

1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea (PubChem CID 86855244) 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]-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
PubChem CID86855244
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
SMILESCC(NC(=O)NCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIInChI=1S/C18H17N3O4/c1-12(17-10-14-6-2-3-8-16(14)25-17)20-18(22)19-11-13-5-4-7-15(9-13)21(23)24/h2-10,12H,11H2,1H3,(H2,19,20,22)
InChIKeyYNQHEVOWAUIGJI-UHFFFAOYSA-N
XLogP3.90
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111378213
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 41182500
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 42934544
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
CID 75383545
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
CID 154342917
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103936
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-hydroxy-4-methylpentyl)urea
CID 110910012

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea (CID 86855244) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea is CC(NC(=O)NCc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is YNQHEVOWAUIGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(17-10-14-6-2-3-8-16(14)25-17)20-18(22)19-11-13-5-4-7-15(9-13)21(23)24/h2-10,12H,11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea?
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 339.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 86855244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).