N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide

C36H46N6O2 — CID 11707002

IUPACN-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6CCCCCC6)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C36H46N6O2/c1-36(2,3)28-13-11-27(12-14-28)34-38-31-9-8-10-32(33(31)39-34)41-23-21-40(22-24-41)25-26-44-30-17-15-29(16-18-30)37-35(43)42-19-6-4-5-7-20-42/h8-18H,4-7,19-26H2,1-3H3,(H,37,43)(H,38,39)
InChIKeyIOQGVXLNKISIGF-UHFFFAOYSA-N
MW594.80 g/mol
LogP7.14
Rot. Bonds7

About N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide

N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide (PubChem CID 11707002) has the molecular formula C36H46N6O2 and a molecular weight of 594.80 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide
PubChem CID11707002
Molecular FormulaC36H46N6O2
Molecular Weight594.80 g/mol
Exact Mass594.37
IUPAC NameN-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6CCCCCC6)cc5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C36H46N6O2/c1-36(2,3)28-13-11-27(12-14-28)34-38-31-9-8-10-32(33(31)39-34)41-23-21-40(22-24-41)25-26-44-30-17-15-29(16-18-30)37-35(43)42-19-6-4-5-7-20-42/h8-18H,4-7,19-26H2,1-3H3,(H,37,43)(H,38,39)
InChIKeyIOQGVXLNKISIGF-UHFFFAOYSA-N
XLogP7.14
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide (CID 11707002) is N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide is CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)N6CCCCCC6)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?
The InChIKey is IOQGVXLNKISIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O2/c1-36(2,3)28-13-11-27(12-14-28)34-38-31-9-8-10-32(33(31)39-34)41-23-21-40(22-24-41)25-26-44-30-17-15-29(16-18-30)37-35(43)42-19-6-4-5-7-20-42/h8-18H,4-7,19-26H2,1-3H3,(H,37,43)(H,38,39).
What are the key properties of N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide?
N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide has a molecular weight of 594.80 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 11707002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).