[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone

C20H24N4O2 — CID 171911436

IUPAC[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
SMILESCc1ccc2[nH]c(CN3CCCN(C(=O)c4ccoc4)CC3)nc2c1C
InChIInChI=1S/C20H24N4O2/c1-14-4-5-17-19(15(14)2)22-18(21-17)12-23-7-3-8-24(10-9-23)20(25)16-6-11-26-13-16/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,22)
InChIKeyLRDPGDRECDTEHM-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.12
Rot. Bonds3

About [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone

[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone (PubChem CID 171911436) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
PubChem CID171911436
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
SMILESCc1ccc2[nH]c(CN3CCCN(C(=O)c4ccoc4)CC3)nc2c1C
InChIInChI=1S/C20H24N4O2/c1-14-4-5-17-19(15(14)2)22-18(21-17)12-23-7-3-8-24(10-9-23)20(25)16-6-11-26-13-16/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,22)
InChIKeyLRDPGDRECDTEHM-UHFFFAOYSA-N
XLogP3.12
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone (CID 171911436) is [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone is Cc1ccc2[nH]c(CN3CCCN(C(=O)c4ccoc4)CC3)nc2c1C.
What is the InChIKey of [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The InChIKey is LRDPGDRECDTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-4-5-17-19(15(14)2)22-18(21-17)12-23-7-3-8-24(10-9-23)20(25)16-6-11-26-13-16/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,22).
What are the key properties of [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
[4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone has a molecular weight of 352.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 171911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).