[2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid

C34H34ClN5O3 — CID 69468958

IUPAC[2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(N(C(=O)O)c6ccccc6)c(Cl)c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C34H34ClN5O3/c1-2-24-11-13-25(14-12-24)33-36-29-9-6-10-31(32(29)37-33)39-19-17-38(18-20-39)21-22-43-27-15-16-30(28(35)23-27)40(34(41)42)26-7-4-3-5-8-26/h3-16,23H,2,17-22H2,1H3,(H,36,37)(H,41,42)
InChIKeyJMZVLMPXHZBFFF-UHFFFAOYSA-N
MW596.13 g/mol
LogP7.46
Rot. Bonds9

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

[2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid (PubChem CID 69468958) has the molecular formula C34H34ClN5O3 and a molecular weight of 596.13 g/mol. Its IUPAC name is [2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid
PubChem CID69468958
Molecular FormulaC34H34ClN5O3
Molecular Weight596.13 g/mol
Exact Mass595.24
IUPAC Name[2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(N(C(=O)O)c6ccccc6)c(Cl)c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C34H34ClN5O3/c1-2-24-11-13-25(14-12-24)33-36-29-9-6-10-31(32(29)37-33)39-19-17-38(18-20-39)21-22-43-27-15-16-30(28(35)23-27)40(34(41)42)26-7-4-3-5-8-26/h3-16,23H,2,17-22H2,1H3,(H,36,37)(H,41,42)
InChIKeyJMZVLMPXHZBFFF-UHFFFAOYSA-N
XLogP7.46
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]phenyl]-phenylcarbamic acid?
The IUPAC name of [2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid (CID 69468958) is [2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid.
What is the SMILES notation for [2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid?
The canonical SMILES for [2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(N(C(=O)O)c6ccccc6)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]phenyl]-phenylcarbamic acid?
The InChIKey is JMZVLMPXHZBFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN5O3/c1-2-24-11-13-25(14-12-24)33-36-29-9-6-10-31(32(29)37-33)39-19-17-38(18-20-39)21-22-43-27-15-16-30(28(35)23-27)40(34(41)42)26-7-4-3-5-8-26/h3-16,23H,2,17-22H2,1H3,(H,36,37)(H,41,42).
What are the key properties of [2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid?
[2-chloro-4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-phenylcarbamic acid has a molecular weight of 596.13 g/mol, XLogP of 7.46, 9 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]phenyl]-phenylcarbamic acid is sourced from PubChem (CID 69468958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).