2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid

C23H28N4O2 — CID 122043421

IUPAC2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2ccc(-n3cnc4ccccc43)cc2)CC1
InChIInChI=1S/C23H28N4O2/c1-25(16-23(28)29)19-5-4-13-26(14-12-19)15-18-8-10-20(11-9-18)27-17-24-21-6-2-3-7-22(21)27/h2-3,6-11,17,19H,4-5,12-16H2,1H3,(H,28,29)
InChIKeyORPRPVUCKWGVIE-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.40
Rot. Bonds6

About 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043421) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043421
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(Cc2ccc(-n3cnc4ccccc43)cc2)CC1
InChIInChI=1S/C23H28N4O2/c1-25(16-23(28)29)19-5-4-13-26(14-12-19)15-18-8-10-20(11-9-18)27-17-24-21-6-2-3-7-22(21)27/h2-3,6-11,17,19H,4-5,12-16H2,1H3,(H,28,29)
InChIKeyORPRPVUCKWGVIE-UHFFFAOYSA-N
XLogP3.40
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043421) is 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(Cc2ccc(-n3cnc4ccccc43)cc2)CC1.
What is the InChIKey of 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is ORPRPVUCKWGVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-25(16-23(28)29)19-5-4-13-26(14-12-19)15-18-8-10-20(11-9-18)27-17-24-21-6-2-3-7-22(21)27/h2-3,6-11,17,19H,4-5,12-16H2,1H3,(H,28,29).
What are the key properties of 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 392.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(benzimidazol-1-yl)phenyl]methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).