1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea

C17H17N3O4 — CID 86855198

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C17H17N3O4/c21-17(18-10-12-4-3-6-14(8-12)20(22)23)19-11-15-9-13-5-1-2-7-16(13)24-15/h1-8,15H,9-11H2,(H2,18,19,21)
InChIKeyNONKNTCWVOGHJR-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.40
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea (PubChem CID 86855198) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
PubChem CID86855198
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C17H17N3O4/c21-17(18-10-12-4-3-6-14(8-12)20(22)23)19-11-15-9-13-5-1-2-7-16(13)24-15/h1-8,15H,9-11H2,(H2,18,19,21)
InChIKeyNONKNTCWVOGHJR-UHFFFAOYSA-N
XLogP2.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.40
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'}

Analyze 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]urea
CID 86995980
1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 97079356
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide
CID 99628312
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitrobenzamide
CID 92757776
N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide
CID 19065252
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 51116943
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea (CID 86855198) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea is O=C(NCc1cccc([N+](=O)[O-])c1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is NONKNTCWVOGHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(18-10-12-4-3-6-14(8-12)20(22)23)19-11-15-9-13-5-1-2-7-16(13)24-15/h1-8,15H,9-11H2,(H2,18,19,21).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 327.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 86855198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).