N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide

C19H21BrN4O — CID 170535631

IUPACN-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cccc(-c2nc3c(C)c(Br)ccc3[nH]2)c1
InChIInChI=1S/C19H21BrN4O/c1-12-16(20)6-7-17-18(12)24-19(23-17)15-5-3-4-14(10-15)11-21-8-9-22-13(2)25/h3-7,10,21H,8-9,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGCUBETQHPADNFF-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.53
Rot. Bonds6

About N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide

N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide (PubChem CID 170535631) has the molecular formula C19H21BrN4O and a molecular weight of 401.31 g/mol. Its IUPAC name is N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide
PubChem CID170535631
Molecular FormulaC19H21BrN4O
Molecular Weight401.31 g/mol
Exact Mass400.09
IUPAC NameN-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cccc(-c2nc3c(C)c(Br)ccc3[nH]2)c1
InChIInChI=1S/C19H21BrN4O/c1-12-16(20)6-7-17-18(12)24-19(23-17)15-5-3-4-14(10-15)11-21-8-9-22-13(2)25/h3-7,10,21H,8-9,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGCUBETQHPADNFF-UHFFFAOYSA-N
XLogP3.53
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide (CID 170535631) is N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cccc(-c2nc3c(C)c(Br)ccc3[nH]2)c1.
What is the InChIKey of N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide?
The InChIKey is GCUBETQHPADNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O/c1-12-16(20)6-7-17-18(12)24-19(23-17)15-5-3-4-14(10-15)11-21-8-9-22-13(2)25/h3-7,10,21H,8-9,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide?
N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide has a molecular weight of 401.31 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(5-bromo-4-methyl-1H-benzimidazol-2-yl)phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 170535631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).