2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline

C27H30ClN5O — CID 11540170

IUPAC2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(N)c(Cl)c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C27H30ClN5O/c1-2-19-6-8-20(9-7-19)27-30-24-4-3-5-25(26(24)31-27)33-14-12-32(13-15-33)16-17-34-21-10-11-23(29)22(28)18-21/h3-11,18H,2,12-17,29H2,1H3,(H,30,31)
InChIKeyKIUGPZSVKMESRZ-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.23
Rot. Bonds7

About 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline

2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline (PubChem CID 11540170) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline.

Molecular Properties

Compound Name2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
PubChem CID11540170
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(N)c(Cl)c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C27H30ClN5O/c1-2-19-6-8-20(9-7-19)27-30-24-4-3-5-25(26(24)31-27)33-14-12-32(13-15-33)16-17-34-21-10-11-23(29)22(28)18-21/h3-11,18H,2,12-17,29H2,1H3,(H,30,31)
InChIKeyKIUGPZSVKMESRZ-UHFFFAOYSA-N
XLogP5.23
TPSA70.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-{2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1H-1,3-benzodiazole
CID 11212855
2-{2-Chloro-4-[3-(4-methyl-piperazin-1-yl)-propoxy]-phenyl}-4,5-dimethyl-1H-benzoimidazole
CID 11258458
2-{2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-4,6-dimethyl-1H-1,3-benzodiazole
CID 11258459
4-{2-Chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-3,5-diazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7,10,12-hexaene
CID 11293460
5-chloro-2-{4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}-1H-1,3-benzodiazole
CID 11451949
2-(3-methoxyphenyl)-6-(4-methylpiperazino)-1H-1,3-benzimidazole
CID 3824948
2-((4-chlorophenoxy)methyl)-1-phenethyl-1H-benzo[d]imidazole
CID 1260808
2-(4-Chloro-phenoxymethyl)-1-(3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10601376
2-(4-Chloro-phenoxymethyl)-4-methyl-1-(3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10625562
2-(4-Chloro-phenoxymethyl)-7-methyl-1-(3-piperidin-3-yl-propyl)-1H-benzoimidazole
CID 10673317
[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol
CID 11342673
2-(4-Chloro-phenoxymethyl)-4-methyl-1-(3-piperidin-4-yl-propyl)-1H-benzoimidazole
CID 15421872

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The IUPAC name of 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline (CID 11540170) is 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline.
What is the SMILES notation for 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The canonical SMILES for 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(N)c(Cl)c5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
The InChIKey is KIUGPZSVKMESRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c1-2-19-6-8-20(9-7-19)27-30-24-4-3-5-25(26(24)31-27)33-14-12-32(13-15-33)16-17-34-21-10-11-23(29)22(28)18-21/h3-11,18H,2,12-17,29H2,1H3,(H,30,31).
What are the key properties of 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline?
2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline has a molecular weight of 476.02 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]aniline is sourced from PubChem (CID 11540170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).