butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate

C18H22N2O5 — CID 86993724

IUPACbutyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCC(O)c2ccco2)cc1
InChIInChI=1S/C18H22N2O5/c1-2-3-10-25-17(22)13-6-8-14(9-7-13)20-18(23)19-12-15(21)16-5-4-11-24-16/h4-9,11,15,21H,2-3,10,12H2,1H3,(H2,19,20,23)
InChIKeyRTYNFRLETCYNTG-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.09
Rot. Bonds8

About butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate

butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate (PubChem CID 86993724) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate
PubChem CID86993724
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namebutyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCC(O)c2ccco2)cc1
InChIInChI=1S/C18H22N2O5/c1-2-3-10-25-17(22)13-6-8-14(9-7-13)20-18(23)19-12-15(21)16-5-4-11-24-16/h4-9,11,15,21H,2-3,10,12H2,1H3,(H2,19,20,23)
InChIKeyRTYNFRLETCYNTG-UHFFFAOYSA-N
XLogP3.09
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-[2-(furan-2-yl)-2-hydroxyethyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111475157
1-(4-bromophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890281
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
heptyl 4-(furan-2-carbonylamino)benzoate
CID 565794
hexyl 4-(furan-2-carbonylamino)benzoate
CID 19170342
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
N-[3-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]phenyl]acetamide
CID 86987865
butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate
CID 3872769
1-(3,4-dichlorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110888490
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86980282
1-(3,5-dichlorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890408
1-(3,5-dichloro-4-methylphenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86849460

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate?
The IUPAC name of butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate (CID 86993724) is butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate?
The canonical SMILES for butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)NCC(O)c2ccco2)cc1.
What is the InChIKey of butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate?
The InChIKey is RTYNFRLETCYNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-2-3-10-25-17(22)13-6-8-14(9-7-13)20-18(23)19-12-15(21)16-5-4-11-24-16/h4-9,11,15,21H,2-3,10,12H2,1H3,(H2,19,20,23).
What are the key properties of butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate?
butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate has a molecular weight of 346.38 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(furan-2-yl)-2-hydroxyethyl]carbamoylamino]benzoate is sourced from PubChem (CID 86993724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).