3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride

C22H28ClN3O2 — CID 17156431

IUPAC3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCOc1cc(CNCCCn2ccnc2)ccc1OCCc1ccccc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-26-22-16-20(17-23-11-5-13-25-14-12-24-18-25)8-9-21(22)27-15-10-19-6-3-2-4-7-19;/h2-4,6-9,12,14,16,18,23H,5,10-11,13,15,17H2,1H3;1H
InChIKeyXLHDCRYYOPNWRS-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.11
Rot. Bonds11

About 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride

3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride (PubChem CID 17156431) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride
PubChem CID17156431
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCOc1cc(CNCCCn2ccnc2)ccc1OCCc1ccccc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-26-22-16-20(17-23-11-5-13-25-14-12-24-18-25)8-9-21(22)27-15-10-19-6-3-2-4-7-19;/h2-4,6-9,12,14,16,18,23H,5,10-11,13,15,17H2,1H3;1H
InChIKeyXLHDCRYYOPNWRS-UHFFFAOYSA-N
XLogP4.11
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.11
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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Related Compounds

3-imidazol-1-yl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 54848716
3-imidazol-1-yl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17156153
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155358
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156201
3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 54848745
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
3-imidazol-1-yl-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17212470
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
3-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17155515
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155330

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride (CID 17156431) is 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride is COc1cc(CNCCCn2ccnc2)ccc1OCCc1ccccc1.Cl.
What is the InChIKey of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
The InChIKey is XLHDCRYYOPNWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-26-22-16-20(17-23-11-5-13-25-14-12-24-18-25)8-9-21(22)27-15-10-19-6-3-2-4-7-19;/h2-4,6-9,12,14,16,18,23H,5,10-11,13,15,17H2,1H3;1H.
What are the key properties of 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17156431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).