2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine

C39H38ClN5O2 — CID 59699017

IUPAC2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine
SMILESCC(C)Cc1nc(-c2ccc(OCCN(Cc3ccccn3)Cc3ccccn3)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C39H38ClN5O2/c1-29(2)25-39-43-38(28-45(39)34-13-19-37(20-14-34)47-36-17-11-31(40)12-18-36)30-9-15-35(16-10-30)46-24-23-44(26-32-7-3-5-21-41-32)27-33-8-4-6-22-42-33/h3-22,28-29H,23-27H2,1-2H3
InChIKeyMDXWQGIGXXUZHX-UHFFFAOYSA-N
MW644.22 g/mol
LogP9.05
Rot. Bonds14

About 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine

2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine (PubChem CID 59699017) has the molecular formula C39H38ClN5O2 and a molecular weight of 644.22 g/mol. Its IUPAC name is 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine
PubChem CID59699017
Molecular FormulaC39H38ClN5O2
Molecular Weight644.22 g/mol
Exact Mass643.27
IUPAC Name2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine
SMILESCC(C)Cc1nc(-c2ccc(OCCN(Cc3ccccn3)Cc3ccccn3)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C39H38ClN5O2/c1-29(2)25-39-43-38(28-45(39)34-13-19-37(20-14-34)47-36-17-11-31(40)12-18-36)30-9-15-35(16-10-30)46-24-23-44(26-32-7-3-5-21-41-32)27-33-8-4-6-22-42-33/h3-22,28-29H,23-27H2,1-2H3
InChIKeyMDXWQGIGXXUZHX-UHFFFAOYSA-N
XLogP9.05
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.22
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[1-[4-(4-fluorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]ethyl]-N-methylpyridin-4-amine
CID 59698915
2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N-ethyl-N-methylpyridin-4-amine
CID 67425178
N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine
CID 59699221
3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 126704820
3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine
CID 126704652
3-[4-[4-[4-(3,3-diphenylpropoxy)phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N,2,2-tetramethylpropan-1-amine
CID 59301104
3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(3-phenoxypropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 59699311
3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine
CID 126704771
3-[4-[4-[4-[3,3-bis(4-fluorophenyl)propoxy]phenyl]-2-(2-methylpropyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 59699126
(2S)-1-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol
CID 51347269
3-[4-[4-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-2-(methoxymethyl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 59699123
3-[4-[2-butyl-1-[4-(3,4-dichlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 59699013

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine (CID 59699017) is 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine is CC(C)Cc1nc(-c2ccc(OCCN(Cc3ccccn3)Cc3ccccn3)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine?
The InChIKey is MDXWQGIGXXUZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClN5O2/c1-29(2)25-39-43-38(28-45(39)34-13-19-37(20-14-34)47-36-17-11-31(40)12-18-36)30-9-15-35(16-10-30)46-24-23-44(26-32-7-3-5-21-41-32)27-33-8-4-6-22-42-33/h3-22,28-29H,23-27H2,1-2H3.
What are the key properties of 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine?
2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine has a molecular weight of 644.22 g/mol, XLogP of 9.05, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]-N,N-bis(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 59699017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).