N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

C22H25Cl2N3O2 — CID 17155429

IUPACN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCOc1cc(CNCCCn2ccnc2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H25Cl2N3O2/c1-2-28-21-13-17(14-25-8-5-10-27-11-9-26-16-27)12-20(24)22(21)29-15-18-6-3-4-7-19(18)23/h3-4,6-7,9,11-13,16,25H,2,5,8,10,14-15H2,1H3
InChIKeyZDMHXMIWYHPUMR-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.35
Rot. Bonds11

About N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine

N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 17155429) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID17155429
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC NameN-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCOc1cc(CNCCCn2ccnc2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H25Cl2N3O2/c1-2-28-21-13-17(14-25-8-5-10-27-11-9-26-16-27)12-20(24)22(21)29-15-18-6-3-4-7-19(18)23/h3-4,6-7,9,11-13,16,25H,2,5,8,10,14-15H2,1H3
InChIKeyZDMHXMIWYHPUMR-UHFFFAOYSA-N
XLogP5.35
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.35
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

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17206128
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155333
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155442
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716416
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162186
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156579
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155455
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4719150
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208510
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210500
2-ethoxy-4-[(3-imidazol-1-ylpropylamino)methyl]phenol
CID 28832019

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine (CID 17155429) is N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is CCOc1cc(CNCCCn2ccnc2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is ZDMHXMIWYHPUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-2-28-21-13-17(14-25-8-5-10-27-11-9-26-16-27)12-20(24)22(21)29-15-18-6-3-4-7-19(18)23/h3-4,6-7,9,11-13,16,25H,2,5,8,10,14-15H2,1H3.
What are the key properties of N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine?
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 434.37 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 17155429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).