methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate

C19H22N4O2 — CID 110432657

IUPACmethyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate
SMILESCOC(=O)Cc1cc(NCCCCn2ccnc2)c2ccccc2n1
InChIInChI=1S/C19H22N4O2/c1-25-19(24)13-15-12-18(16-6-2-3-7-17(16)22-15)21-8-4-5-10-23-11-9-20-14-23/h2-3,6-7,9,11-12,14H,4-5,8,10,13H2,1H3,(H,21,22)
InChIKeyKVYDRNAYXQXSFO-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.04
Rot. Bonds8

About methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate

methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate (PubChem CID 110432657) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate
PubChem CID110432657
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate
SMILESCOC(=O)Cc1cc(NCCCCn2ccnc2)c2ccccc2n1
InChIInChI=1S/C19H22N4O2/c1-25-19(24)13-15-12-18(16-6-2-3-7-17(16)22-15)21-8-4-5-10-23-11-9-20-14-23/h2-3,6-7,9,11-12,14H,4-5,8,10,13H2,1H3,(H,21,22)
InChIKeyKVYDRNAYXQXSFO-UHFFFAOYSA-N
XLogP3.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate (CID 110432657) is methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate is COC(=O)Cc1cc(NCCCCn2ccnc2)c2ccccc2n1.
What is the InChIKey of methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate?
The InChIKey is KVYDRNAYXQXSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-25-19(24)13-15-12-18(16-6-2-3-7-17(16)22-15)21-8-4-5-10-23-11-9-20-14-23/h2-3,6-7,9,11-12,14H,4-5,8,10,13H2,1H3,(H,21,22).
What are the key properties of methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate?
methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate has a molecular weight of 338.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-imidazol-1-ylbutylamino)quinolin-2-yl]acetate is sourced from PubChem (CID 110432657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).