methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate

C15H21N3O3 — CID 103245031

IUPACmethyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCCn2ccnc2)o1
InChIInChI=1S/C15H21N3O3/c1-12(13-5-6-14(21-13)15(19)20-2)17-7-3-4-9-18-10-8-16-11-18/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3
InChIKeySCRBSFDOMYMTBW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.39
Rot. Bonds8

About methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate

methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate (PubChem CID 103245031) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate
PubChem CID103245031
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCCCn2ccnc2)o1
InChIInChI=1S/C15H21N3O3/c1-12(13-5-6-14(21-13)15(19)20-2)17-7-3-4-9-18-10-8-16-11-18/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3
InChIKeySCRBSFDOMYMTBW-UHFFFAOYSA-N
XLogP2.39
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
CID 103244793
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
CID 103235987
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
3-imidazol-1-yl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 28993976
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
methyl 5-[1-[[3-oxo-3-(propylamino)propyl]amino]ethyl]furan-2-carboxylate
CID 103246824
methyl 5-[1-(2-cyclohexyloxyethylamino)ethyl]furan-2-carboxylate
CID 103251686
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate (CID 103245031) is methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NCCCCn2ccnc2)o1.
What is the InChIKey of methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate?
The InChIKey is SCRBSFDOMYMTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(13-5-6-14(21-13)15(19)20-2)17-7-3-4-9-18-10-8-16-11-18/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-imidazol-1-ylbutylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103245031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).