3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one

C20H26N4O2 — CID 90683371

IUPAC3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one
SMILESCN(C)CCCOc1ccc2[nH]c(=O)n(-c3ccc(N(C)C)cc3)c2c1
InChIInChI=1S/C20H26N4O2/c1-22(2)12-5-13-26-17-10-11-18-19(14-17)24(20(25)21-18)16-8-6-15(7-9-16)23(3)4/h6-11,14H,5,12-13H2,1-4H3,(H,21,25)
InChIKeyWQWBCYHHGIGHTP-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.72
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one

3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one (PubChem CID 90683371) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one
PubChem CID90683371
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one
SMILESCN(C)CCCOc1ccc2[nH]c(=O)n(-c3ccc(N(C)C)cc3)c2c1
InChIInChI=1S/C20H26N4O2/c1-22(2)12-5-13-26-17-10-11-18-19(14-17)24(20(25)21-18)16-8-6-15(7-9-16)23(3)4/h6-11,14H,5,12-13H2,1-4H3,(H,21,25)
InChIKeyWQWBCYHHGIGHTP-UHFFFAOYSA-N
XLogP2.72
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one (CID 90683371) is 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one is CN(C)CCCOc1ccc2[nH]c(=O)n(-c3ccc(N(C)C)cc3)c2c1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one?
The InChIKey is WQWBCYHHGIGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22(2)12-5-13-26-17-10-11-18-19(14-17)24(20(25)21-18)16-8-6-15(7-9-16)23(3)4/h6-11,14H,5,12-13H2,1-4H3,(H,21,25).
What are the key properties of 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one?
3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one is sourced from PubChem (CID 90683371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).