3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline

C22H20ClN3O2 — CID 70967023

IUPAC3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1
InChIInChI=1S/C22H20ClN3O2/c1-27-16-9-14(10-17(12-16)28-2)13-24-15-7-8-19(23)18(11-15)22-25-20-5-3-4-6-21(20)26-22/h3-12,24H,13H2,1-2H3,(H,25,26)
InChIKeyMCHBNIUXOSZCLZ-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.51
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline

3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline (PubChem CID 70967023) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline
PubChem CID70967023
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1
InChIInChI=1S/C22H20ClN3O2/c1-27-16-9-14(10-17(12-16)28-2)13-24-15-7-8-19(23)18(11-15)22-25-20-5-3-4-6-21(20)26-22/h3-12,24H,13H2,1-2H3,(H,25,26)
InChIKeyMCHBNIUXOSZCLZ-UHFFFAOYSA-N
XLogP5.51
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline (CID 70967023) is 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline is COc1cc(CNc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OC)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline?
The InChIKey is MCHBNIUXOSZCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-27-16-9-14(10-17(12-16)28-2)13-24-15-7-8-19(23)18(11-15)22-25-20-5-3-4-6-21(20)26-22/h3-12,24H,13H2,1-2H3,(H,25,26).
What are the key properties of 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline?
3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline has a molecular weight of 393.87 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 70967023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).