methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate

C14H18N4O3 — CID 66190506

IUPACmethyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc2c(c1)CCO2
InChIInChI=1S/C14H18N4O3/c1-20-14(19)13(16-6-2-7-17-18-15)11-3-4-12-10(9-11)5-8-21-12/h3-4,9,13,16H,2,5-8H2,1H3
InChIKeyHKYWJDUVYITVEL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.13
Rot. Bonds7

About methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate

methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate (PubChem CID 66190506) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
PubChem CID66190506
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc2c(c1)CCO2
InChIInChI=1S/C14H18N4O3/c1-20-14(19)13(16-6-2-7-17-18-15)11-3-4-12-10(9-11)5-8-21-12/h3-4,9,13,16H,2,5-8H2,1H3
InChIKeyHKYWJDUVYITVEL-UHFFFAOYSA-N
XLogP2.13
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 66190809
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
CID 66190499
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
methyl (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 125143182
methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate
CID 124621483
2-(3-azidopropylamino)-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 66167007
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
CID 66190326
4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 171879616

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate?
The IUPAC name of methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate (CID 66190506) is methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate?
The canonical SMILES for methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate is COC(=O)C(NCCCN=[N+]=[N-])c1ccc2c(c1)CCO2.
What is the InChIKey of methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate?
The InChIKey is HKYWJDUVYITVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-20-14(19)13(16-6-2-7-17-18-15)11-3-4-12-10(9-11)5-8-21-12/h3-4,9,13,16H,2,5-8H2,1H3.
What are the key properties of methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate?
methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate has a molecular weight of 290.32 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate is sourced from PubChem (CID 66190506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).