1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea

C17H20N4O4 — CID 42912289

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCC(c1ccco1)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4/c22-17(19-13-5-7-14(8-6-13)21(23)24)18-12-15(16-4-3-11-25-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H2,18,19,22)
InChIKeyISWMOUXYYFVQIB-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea (PubChem CID 42912289) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
PubChem CID42912289
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCC(c1ccco1)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O4/c22-17(19-13-5-7-14(8-6-13)21(23)24)18-12-15(16-4-3-11-25-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H2,18,19,22)
InChIKeyISWMOUXYYFVQIB-UHFFFAOYSA-N
XLogP3.15
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

1-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 112503366
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(4-nitrophenyl)urea
CID 134062767
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(4-nitrophenyl)urea
CID 42944329
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008094
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]-N'-(4-nitrophenyl)oxamide
CID 41180936
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
CID 97454974
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
4-acetamido-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 40804110
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]urea
CID 41013932
N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46522286
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitro-2-phenoxybenzamide
CID 55758163

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea (CID 42912289) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea is O=C(NCC(c1ccco1)N1CCCC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea?
The InChIKey is ISWMOUXYYFVQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c22-17(19-13-5-7-14(8-6-13)21(23)24)18-12-15(16-4-3-11-25-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H2,18,19,22).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea has a molecular weight of 344.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42912289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).