1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine

C29H41N5O4 — CID 167244413

IUPAC1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCCn2ccnc2)c(OCc2cc(CNC)cc(OC)c2OCCN2CCCC2)c1
InChIInChI=1S/C29H41N5O4/c1-30-19-23-6-7-26(36-14-13-34-11-8-32-22-34)27(17-23)38-21-25-16-24(20-31-2)18-28(35-3)29(25)37-15-12-33-9-4-5-10-33/h6-8,11,16-18,22,30-31H,4-5,9-10,12-15,19-21H2,1-3H3
InChIKeyBJYBMFFRCWARKD-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.46
Rot. Bonds16

About 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine

1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine (PubChem CID 167244413) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine
PubChem CID167244413
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Name1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCCn2ccnc2)c(OCc2cc(CNC)cc(OC)c2OCCN2CCCC2)c1
InChIInChI=1S/C29H41N5O4/c1-30-19-23-6-7-26(36-14-13-34-11-8-32-22-34)27(17-23)38-21-25-16-24(20-31-2)18-28(35-3)29(25)37-15-12-33-9-4-5-10-33/h6-8,11,16-18,22,30-31H,4-5,9-10,12-15,19-21H2,1-3H3
InChIKeyBJYBMFFRCWARKD-UHFFFAOYSA-N
XLogP3.46
TPSA82.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine with MolForge

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Related Compounds

1-[3-chloro-4-(2-imidazol-1-ylethoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 60878545
1-[5-chloro-2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 104664553
1-[4-(2-imidazol-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60880613
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
N-[[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 60881136
2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 56700061
1-[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60878143
1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60879861
1-[2-(4-benzyl-2-methoxyphenoxy)ethyl]pyrrolidine
CID 10638790
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155358
[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 20987572
4-[(2-fluorophenoxy)methyl]-1-[[4-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methyl]azepan-4-ol
CID 132779942

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine (CID 167244413) is 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine is CNCc1ccc(OCCn2ccnc2)c(OCc2cc(CNC)cc(OC)c2OCCN2CCCC2)c1.
What is the InChIKey of 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine?
The InChIKey is BJYBMFFRCWARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-30-19-23-6-7-26(36-14-13-34-11-8-32-22-34)27(17-23)38-21-25-16-24(20-31-2)18-28(35-3)29(25)37-15-12-33-9-4-5-10-33/h6-8,11,16-18,22,30-31H,4-5,9-10,12-15,19-21H2,1-3H3.
What are the key properties of 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine?
1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine has a molecular weight of 523.68 g/mol, XLogP of 3.46, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-imidazol-1-ylethoxy)-3-[[3-methoxy-5-(methylaminomethyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 167244413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).