N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide

C30H34N6O3 — CID 90727717

IUPACN-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC(C)=O)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H34N6O3/c1-3-22-7-9-23(10-8-22)29-33-26-5-4-6-27(28(26)34-29)36-17-15-35(16-18-36)19-20-39-25-13-11-24(12-14-25)32-30(38)31-21(2)37/h4-14H,3,15-20H2,1-2H3,(H,33,34)(H2,31,32,37,38)
InChIKeyVYRXMGTYMTYYEG-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.66
Rot. Bonds8

About N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide

N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide (PubChem CID 90727717) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide.

Molecular Properties

Compound NameN-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide
PubChem CID90727717
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC NameN-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide
SMILESCCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC(C)=O)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H34N6O3/c1-3-22-7-9-23(10-8-22)29-33-26-5-4-6-27(28(26)34-29)36-17-15-35(16-18-36)19-20-39-25-13-11-24(12-14-25)32-30(38)31-21(2)37/h4-14H,3,15-20H2,1-2H3,(H,33,34)(H2,31,32,37,38)
InChIKeyVYRXMGTYMTYYEG-UHFFFAOYSA-N
XLogP4.66
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide?
The IUPAC name of N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide (CID 90727717) is N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide.
What is the SMILES notation for N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide?
The canonical SMILES for N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)NC(C)=O)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide?
The InChIKey is VYRXMGTYMTYYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-3-22-7-9-23(10-8-22)29-33-26-5-4-6-27(28(26)34-29)36-17-15-35(16-18-36)19-20-39-25-13-11-24(12-14-25)32-30(38)31-21(2)37/h4-14H,3,15-20H2,1-2H3,(H,33,34)(H2,31,32,37,38).
What are the key properties of N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide?
N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide has a molecular weight of 526.64 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]carbamoyl]acetamide is sourced from PubChem (CID 90727717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).