2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline

C18H20N4O — CID 29134829

IUPAC2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline
SMILESCOc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1N
InChIInChI=1S/C18H20N4O/c1-23-17-8-7-13(11-14(17)19)21-9-4-10-22-16-6-3-2-5-15(16)20-18(22)12-21/h2-3,5-8,11H,4,9-10,12,19H2,1H3
InChIKeyPGESBBTUVMURPG-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.04
Rot. Bonds2

About 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline

2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline (PubChem CID 29134829) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline
PubChem CID29134829
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline
SMILESCOc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1N
InChIInChI=1S/C18H20N4O/c1-23-17-8-7-13(11-14(17)19)21-9-4-10-22-16-6-3-2-5-15(16)20-18(22)12-21/h2-3,5-8,11H,4,9-10,12,19H2,1H3
InChIKeyPGESBBTUVMURPG-UHFFFAOYSA-N
XLogP3.04
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline?
The IUPAC name of 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline (CID 29134829) is 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline.
What is the SMILES notation for 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline?
The canonical SMILES for 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline is COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1N.
What is the InChIKey of 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline?
The InChIKey is PGESBBTUVMURPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-23-17-8-7-13(11-14(17)19)21-9-4-10-22-16-6-3-2-5-15(16)20-18(22)12-21/h2-3,5-8,11H,4,9-10,12,19H2,1H3.
What are the key properties of 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline?
2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline has a molecular weight of 308.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)aniline is sourced from PubChem (CID 29134829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).