1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea

C18H21N3O5 — CID 60577323

IUPAC1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCc1ccc(NC(=O)N(Cc2ccco2)CC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-13-6-7-14(10-17(13)21(23)24)19-18(22)20(11-15-4-2-8-25-15)12-16-5-3-9-26-16/h2,4,6-8,10,16H,3,5,9,11-12H2,1H3,(H,19,22)
InChIKeyXMNXXUSSLUCRRM-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.71
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea

1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 60577323) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID60577323
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCc1ccc(NC(=O)N(Cc2ccco2)CC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-13-6-7-14(10-17(13)21(23)24)19-18(22)20(11-15-4-2-8-25-15)12-16-5-3-9-26-16/h2,4,6-8,10,16H,3,5,9,11-12H2,1H3,(H,19,22)
InChIKeyXMNXXUSSLUCRRM-UHFFFAOYSA-N
XLogP3.71
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-acetylphenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 94652128
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603
N-(4-methyl-3-nitrophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]acetamide
CID 51108261
1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 60577582
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
1-(furan-2-ylmethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94651994
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4117550
3-acetamido-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 86840469
1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 773145
3-(2,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 42773317
3-(2,5-dibromophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 60577447

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea (CID 60577323) is 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea is Cc1ccc(NC(=O)N(Cc2ccco2)CC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is XMNXXUSSLUCRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-13-6-7-14(10-17(13)21(23)24)19-18(22)20(11-15-4-2-8-25-15)12-16-5-3-9-26-16/h2,4,6-8,10,16H,3,5,9,11-12H2,1H3,(H,19,22).
What are the key properties of 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea?
1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 359.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 60577323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).