N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline

C21H24ClN3O2 — CID 166195707

IUPACN-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline
SMILESCCOCc1cccc(NCc2ccc(OCCn3ccnc3)c(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O2/c1-2-26-15-18-4-3-5-19(12-18)24-14-17-6-7-21(20(22)13-17)27-11-10-25-9-8-23-16-25/h3-9,12-13,16,24H,2,10-11,14-15H2,1H3
InChIKeyJBBMWPKCPCLMQD-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.76
Rot. Bonds10

About N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline

N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline (PubChem CID 166195707) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline
PubChem CID166195707
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC NameN-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline
SMILESCCOCc1cccc(NCc2ccc(OCCn3ccnc3)c(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O2/c1-2-26-15-18-4-3-5-19(12-18)24-14-17-6-7-21(20(22)13-17)27-11-10-25-9-8-23-16-25/h3-9,12-13,16,24H,2,10-11,14-15H2,1H3
InChIKeyJBBMWPKCPCLMQD-UHFFFAOYSA-N
XLogP4.76
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline?
The IUPAC name of N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline (CID 166195707) is N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline.
What is the SMILES notation for N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline?
The canonical SMILES for N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline is CCOCc1cccc(NCc2ccc(OCCn3ccnc3)c(Cl)c2)c1.
What is the InChIKey of N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline?
The InChIKey is JBBMWPKCPCLMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-26-15-18-4-3-5-19(12-18)24-14-17-6-7-21(20(22)13-17)27-11-10-25-9-8-23-16-25/h3-9,12-13,16,24H,2,10-11,14-15H2,1H3.
What are the key properties of N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline?
N-[[3-chloro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline has a molecular weight of 385.90 g/mol, XLogP of 4.76, 10 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-imidazol-1-ylethoxy)phenyl]methyl]-3-(ethoxymethyl)aniline is sourced from PubChem (CID 166195707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).