3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

C18H17Cl2N3O — CID 24947706

IUPAC3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-2-23(11-14-10-21-12-22-14)15-5-8-18(17(20)9-15)24-16-6-3-13(19)4-7-16/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyZDKHWTCSYSXQQW-UHFFFAOYSA-N
MW362.26 g/mol
LogP5.54
Rot. Bonds6

About 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24947706) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24947706
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-2-23(11-14-10-21-12-22-14)15-5-8-18(17(20)9-15)24-16-6-3-13(19)4-7-16/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyZDKHWTCSYSXQQW-UHFFFAOYSA-N
XLogP5.54
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.26
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (CID 24947706) is 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is ZDKHWTCSYSXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-2-23(11-14-10-21-12-22-14)15-5-8-18(17(20)9-15)24-16-6-3-13(19)4-7-16/h3-10,12H,2,11H2,1H3,(H,21,22).
What are the key properties of 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 362.26 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chlorophenoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24947706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).