methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride

C16H22ClN3O2 — CID 162669986

IUPACmethyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride
SMILESCCCCCn1cc(-c2ccc(C(=O)OC)cc2)nc1N.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-3-4-5-10-19-11-14(18-16(19)17)12-6-8-13(9-7-12)15(20)21-2;/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18);1H
InChIKeyXOZJIVKLQNHDLV-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.53
Rot. Bonds6

About methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride

methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride (PubChem CID 162669986) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride
PubChem CID162669986
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Namemethyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride
SMILESCCCCCn1cc(-c2ccc(C(=O)OC)cc2)nc1N.Cl
InChIInChI=1S/C16H21N3O2.ClH/c1-3-4-5-10-19-11-14(18-16(19)17)12-6-8-13(9-7-12)15(20)21-2;/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18);1H
InChIKeyXOZJIVKLQNHDLV-UHFFFAOYSA-N
XLogP3.53
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride (CID 162669986) is methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride is CCCCCn1cc(-c2ccc(C(=O)OC)cc2)nc1N.Cl.
What is the InChIKey of methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride?
The InChIKey is XOZJIVKLQNHDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/c1-3-4-5-10-19-11-14(18-16(19)17)12-6-8-13(9-7-12)15(20)21-2;/h6-9,11H,3-5,10H2,1-2H3,(H2,17,18);1H.
What are the key properties of methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride?
methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-1-pentylimidazol-4-yl)benzoate;hydrochloride is sourced from PubChem (CID 162669986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).