methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate

C13H17N3O3 — CID 43425142

IUPACmethyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCCn1ccnc1
InChIInChI=1S/C13H17N3O3/c1-18-13(17)12-11(3-8-19-12)9-14-4-2-6-16-7-5-15-10-16/h3,5,7-8,10,14H,2,4,6,9H2,1H3
InChIKeyQICIBCXSDHUZOC-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.44
Rot. Bonds7

About methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate

methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate (PubChem CID 43425142) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate
PubChem CID43425142
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNCCCn1ccnc1
InChIInChI=1S/C13H17N3O3/c1-18-13(17)12-11(3-8-19-12)9-14-4-2-6-16-7-5-15-10-16/h3,5,7-8,10,14H,2,4,6,9H2,1H3
InChIKeyQICIBCXSDHUZOC-UHFFFAOYSA-N
XLogP1.44
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.44
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 3-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-2-carboxylate
CID 63332859
methyl 3-[[2-(dimethylamino)ethylamino]methyl]furan-2-carboxylate
CID 43424817
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
N-(furan-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 17156294
N-(furan-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
CID 61067392
3-imidazol-1-yl-N-[(5-methylfuran-2-yl)methyl]propan-1-amine;oxalic acid
CID 17053071
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
[5-[(3-imidazol-1-ylpropylamino)methyl]furan-2-yl]methanol
CID 64580128
4-imidazol-1-yl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
CID 61069061
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
N-(3-imidazol-1-ylpropyl)-2-methylfuran-3-carboxamide
CID 3766728
3-imidazol-1-yl-N-(1,2-oxazol-3-ylmethyl)propan-1-amine
CID 81176934

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate (CID 43425142) is methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNCCCn1ccnc1.
What is the InChIKey of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate?
The InChIKey is QICIBCXSDHUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-18-13(17)12-11(3-8-19-12)9-14-4-2-6-16-7-5-15-10-16/h3,5,7-8,10,14H,2,4,6,9H2,1H3.
What are the key properties of methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate?
methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-imidazol-1-ylpropylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43425142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).