methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate

C15H23N7O2 — CID 25059912

IUPACmethyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1C(NCCCn1ccnc1)C1CCC1
InChIInChI=1S/C15H23N7O2/c1-24-13(23)10-22-15(18-19-20-22)14(12-4-2-5-12)17-6-3-8-21-9-7-16-11-21/h7,9,11-12,14,17H,2-6,8,10H2,1H3
InChIKeyKYNNKGGQACNXEE-UHFFFAOYSA-N
MW333.40 g/mol
LogP0.56
Rot. Bonds9

About methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate

methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate (PubChem CID 25059912) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate
PubChem CID25059912
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Namemethyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1C(NCCCn1ccnc1)C1CCC1
InChIInChI=1S/C15H23N7O2/c1-24-13(23)10-22-15(18-19-20-22)14(12-4-2-5-12)17-6-3-8-21-9-7-16-11-21/h7,9,11-12,14,17H,2-6,8,10H2,1H3
InChIKeyKYNNKGGQACNXEE-UHFFFAOYSA-N
XLogP0.56
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate (CID 25059912) is methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1C(NCCCn1ccnc1)C1CCC1.
What is the InChIKey of methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate?
The InChIKey is KYNNKGGQACNXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-24-13(23)10-22-15(18-19-20-22)14(12-4-2-5-12)17-6-3-8-21-9-7-16-11-21/h7,9,11-12,14,17H,2-6,8,10H2,1H3.
What are the key properties of methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate?
methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate has a molecular weight of 333.40 g/mol, XLogP of 0.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[cyclobutyl-(3-imidazol-1-ylpropylamino)methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 25059912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).