1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea

C15H17N3O5 — CID 42944308

IUPAC1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCC(CO)Cc1ccco1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O5/c19-10-11(8-14-2-1-7-23-14)9-16-15(20)17-12-3-5-13(6-4-12)18(21)22/h1-7,11,19H,8-10H2,(H2,16,17,20)
InChIKeyGLUSFDGRLIRRBQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.16
Rot. Bonds7

About 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea

1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea (PubChem CID 42944308) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea
PubChem CID42944308
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCC(CO)Cc1ccco1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O5/c19-10-11(8-14-2-1-7-23-14)9-16-15(20)17-12-3-5-13(6-4-12)18(21)22/h1-7,11,19H,8-10H2,(H2,16,17,20)
InChIKeyGLUSFDGRLIRRBQ-UHFFFAOYSA-N
XLogP2.16
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.16
H-Bond Donors ≤ 53
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

ethyl 4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoylamino]benzoate
CID 42944313
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-nitrophenyl)urea
CID 134062767
1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 97453437
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
N-[2-(furan-2-yl)ethyl]-N'-(4-nitrophenyl)oxamide
CID 7584723
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
CID 72886953
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
CID 42912289
2-[furan-2-ylmethyl(methyl)amino]-N-(4-nitrophenyl)propanamide
CID 51171787
4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide
CID 25469998
N-[3-(furan-2-yl)-3-hydroxypropyl]-N'-(4-nitrophenyl)oxamide
CID 90523930
1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
CID 125165565
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea (CID 42944308) is 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea is O=C(NCC(CO)Cc1ccco1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea?
The InChIKey is GLUSFDGRLIRRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-10-11(8-14-2-1-7-23-14)9-16-15(20)17-12-3-5-13(6-4-12)18(21)22/h1-7,11,19H,8-10H2,(H2,16,17,20).
What are the key properties of 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea?
1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea has a molecular weight of 319.32 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42944308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).