3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine

C23H28N4 — CID 58063772

IUPAC3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
SMILESCc1ccc(CNc2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H28N4/c1-17-5-7-18(8-6-17)16-24-19-9-10-22-21(15-19)25-23-11-12-26(13-14-27(22)23)20-3-2-4-20/h5-10,15,20,24H,2-4,11-14,16H2,1H3
InChIKeyXJYVKASUOGEORH-UHFFFAOYSA-N
MW360.51 g/mol
LogP4.37
Rot. Bonds4

About 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine

3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine (PubChem CID 58063772) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine.

Molecular Properties

Compound Name3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
PubChem CID58063772
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine
SMILESCc1ccc(CNc2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H28N4/c1-17-5-7-18(8-6-17)16-24-19-9-10-22-21(15-19)25-23-11-12-26(13-14-27(22)23)20-3-2-4-20/h5-10,15,20,24H,2-4,11-14,16H2,1H3
InChIKeyXJYVKASUOGEORH-UHFFFAOYSA-N
XLogP4.37
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine?
The IUPAC name of 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine (CID 58063772) is 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine.
What is the SMILES notation for 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine?
The canonical SMILES for 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine is Cc1ccc(CNc2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1.
What is the InChIKey of 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine?
The InChIKey is XJYVKASUOGEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-17-5-7-18(8-6-17)16-24-19-9-10-22-21(15-19)25-23-11-12-26(13-14-27(22)23)20-3-2-4-20/h5-10,15,20,24H,2-4,11-14,16H2,1H3.
What are the key properties of 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine?
3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine has a molecular weight of 360.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[(4-methylphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-amine is sourced from PubChem (CID 58063772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).