N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide

C22H28N6O3 — CID 11166166

IUPACN-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
SMILESCNCCOc1ccc(C)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIInChI=1S/C22H28N6O3/c1-14-4-7-20(31-11-10-23-3)19(12-14)28-22(30)24-9-8-16-5-6-17-18(13-16)27-21(26-17)25-15(2)29/h4-7,12-13,23H,8-11H2,1-3H3,(H2,24,28,30)(H2,25,26,27,29)
InChIKeyHZZZVZAWGLGDSO-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.79
Rot. Bonds9

About N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide

N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide (PubChem CID 11166166) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
PubChem CID11166166
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
SMILESCNCCOc1ccc(C)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIInChI=1S/C22H28N6O3/c1-14-4-7-20(31-11-10-23-3)19(12-14)28-22(30)24-9-8-16-5-6-17-18(13-16)27-21(26-17)25-15(2)29/h4-7,12-13,23H,8-11H2,1-3H3,(H2,24,28,30)(H2,25,26,27,29)
InChIKeyHZZZVZAWGLGDSO-UHFFFAOYSA-N
XLogP2.79
TPSA120.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide (CID 11166166) is N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide is CNCCOc1ccc(C)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1.
What is the InChIKey of N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The InChIKey is HZZZVZAWGLGDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-14-4-7-20(31-11-10-23-3)19(12-14)28-22(30)24-9-8-16-5-6-17-18(13-16)27-21(26-17)25-15(2)29/h4-7,12-13,23H,8-11H2,1-3H3,(H2,24,28,30)(H2,25,26,27,29).
What are the key properties of N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide has a molecular weight of 424.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[5-methyl-2-[2-(methylamino)ethoxy]phenyl]carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11166166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).