N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline

C20H23N3O3 — CID 20956353

IUPACN-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)c(OC)c1
InChIInChI=1S/C20H23N3O3/c1-24-17-5-6-18(20(11-17)26-3)22-12-15-4-7-19(25-2)16(10-15)13-23-9-8-21-14-23/h4-11,14,22H,12-13H2,1-3H3
InChIKeyWBEZUVHCQIUCPT-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.57
Rot. Bonds8

About N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline

N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline (PubChem CID 20956353) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline
PubChem CID20956353
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)c(OC)c1
InChIInChI=1S/C20H23N3O3/c1-24-17-5-6-18(20(11-17)26-3)22-12-15-4-7-19(25-2)16(10-15)13-23-9-8-21-14-23/h4-11,14,22H,12-13H2,1-3H3
InChIKeyWBEZUVHCQIUCPT-UHFFFAOYSA-N
XLogP3.57
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline?
The IUPAC name of N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline (CID 20956353) is N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline is COc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)c(OC)c1.
What is the InChIKey of N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline?
The InChIKey is WBEZUVHCQIUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-24-17-5-6-18(20(11-17)26-3)22-12-15-4-7-19(25-2)16(10-15)13-23-9-8-21-14-23/h4-11,14,22H,12-13H2,1-3H3.
What are the key properties of N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline?
N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline has a molecular weight of 353.42 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-2,4-dimethoxyaniline is sourced from PubChem (CID 20956353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).