2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole

C17H24N4O — CID 133410388

IUPAC2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(N3CCCN(C4CCOCC4)CC3)nc2c1
InChIInChI=1S/C17H24N4O/c1-2-5-16-15(4-1)18-17(19-16)21-9-3-8-20(10-11-21)14-6-12-22-13-7-14/h1-2,4-5,14H,3,6-13H2,(H,18,19)
InChIKeyLSDNZWJUGAUUPV-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.25
Rot. Bonds2

About 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole

2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole (PubChem CID 133410388) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole
PubChem CID133410388
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(N3CCCN(C4CCOCC4)CC3)nc2c1
InChIInChI=1S/C17H24N4O/c1-2-5-16-15(4-1)18-17(19-16)21-9-3-8-20(10-11-21)14-6-12-22-13-7-14/h1-2,4-5,14H,3,6-13H2,(H,18,19)
InChIKeyLSDNZWJUGAUUPV-UHFFFAOYSA-N
XLogP2.25
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]-1H-benzimidazole
CID 126893831
2-[(3S)-3-methylpiperidin-1-yl]-1H-benzimidazole
CID 94217972
2-[4-(oxan-4-yl)piperazin-1-yl]quinoxaline
CID 146046486
2-[4-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]-1H-benzimidazole
CID 75435540
2-[4-(cyclopentylmethoxy)piperidin-1-yl]-1H-benzimidazole
CID 133410848
2-[4-(trifluoromethyl)piperidin-1-yl]-1H-benzimidazole
CID 155941941
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
3-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 133410279
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 128839198
2-(5-azaspiro[2.5]octan-5-yl)-1H-benzimidazole
CID 133481137
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole (CID 133410388) is 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole is c1ccc2[nH]c(N3CCCN(C4CCOCC4)CC3)nc2c1.
What is the InChIKey of 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole?
The InChIKey is LSDNZWJUGAUUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-2-5-16-15(4-1)18-17(19-16)21-9-3-8-20(10-11-21)14-6-12-22-13-7-14/h1-2,4-5,14H,3,6-13H2,(H,18,19).
What are the key properties of 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole?
2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole has a molecular weight of 300.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]-1H-benzimidazole is sourced from PubChem (CID 133410388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).