N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide

C23H26N4O — CID 58064005

IUPACN-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H26N4O/c1-16(28)24-19-8-5-17(6-9-19)18-7-10-22-21(15-18)25-23-11-12-26(13-14-27(22)23)20-3-2-4-20/h5-10,15,20H,2-4,11-14H2,1H3,(H,24,28)
InChIKeyZMYRSQSWUDLHII-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.07
Rot. Bonds3

About N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide

N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide (PubChem CID 58064005) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
PubChem CID58064005
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C23H26N4O/c1-16(28)24-19-8-5-17(6-9-19)18-7-10-22-21(15-18)25-23-11-12-26(13-14-27(22)23)20-3-2-4-20/h5-10,15,20H,2-4,11-14H2,1H3,(H,24,28)
InChIKeyZMYRSQSWUDLHII-UHFFFAOYSA-N
XLogP4.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide?
The IUPAC name of N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide (CID 58064005) is N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC3)CC2)cc1.
What is the InChIKey of N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide?
The InChIKey is ZMYRSQSWUDLHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-16(28)24-19-8-5-17(6-9-19)18-7-10-22-21(15-18)25-23-11-12-26(13-14-27(22)23)20-3-2-4-20/h5-10,15,20H,2-4,11-14H2,1H3,(H,24,28).
What are the key properties of N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide?
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide is sourced from PubChem (CID 58064005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).