2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C25H31BClN3O3 — CID 177367068

IUPAC2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCC(c1nc2ccc(Cl)cc2n1-c1c(C=O)cccc1B1OC(C)(C)C(C)(C)O1)N(C)C
InChIInChI=1S/C25H31BClN3O3/c1-8-20(29(6)7)23-28-19-13-12-17(27)14-21(19)30(23)22-16(15-31)10-9-11-18(22)26-32-24(2,3)25(4,5)33-26/h9-15,20H,8H2,1-7H3
InChIKeyQVSQNEPOQXQDLG-UHFFFAOYSA-N
MW467.81 g/mol
LogP4.80
Rot. Bonds6

About 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 177367068) has the molecular formula C25H31BClN3O3 and a molecular weight of 467.81 g/mol. Its IUPAC name is 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID177367068
Molecular FormulaC25H31BClN3O3
Molecular Weight467.81 g/mol
Exact Mass467.21
IUPAC Name2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCCC(c1nc2ccc(Cl)cc2n1-c1c(C=O)cccc1B1OC(C)(C)C(C)(C)O1)N(C)C
InChIInChI=1S/C25H31BClN3O3/c1-8-20(29(6)7)23-28-19-13-12-17(27)14-21(19)30(23)22-16(15-31)10-9-11-18(22)26-32-24(2,3)25(4,5)33-26/h9-15,20H,8H2,1-7H3
InChIKeyQVSQNEPOQXQDLG-UHFFFAOYSA-N
XLogP4.80
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
CID 177154686
2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde
CID 177154609
3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
CID 171806128
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
3-chloro-2-[6-methoxy-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 177367154
tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate
CID 171839716
6-chloro-2-(1-chloroethyl)-1-(2,6-dibromophenyl)benzimidazole
CID 107601547
6-chloro-2-(1-chloroethyl)-1-(2,6-difluorophenyl)benzimidazole
CID 115470912
2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 130141132
CID 171643831
CID 171643831

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 177367068) is 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CCC(c1nc2ccc(Cl)cc2n1-c1c(C=O)cccc1B1OC(C)(C)C(C)(C)O1)N(C)C.
What is the InChIKey of 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is QVSQNEPOQXQDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BClN3O3/c1-8-20(29(6)7)23-28-19-13-12-17(27)14-21(19)30(23)22-16(15-31)10-9-11-18(22)26-32-24(2,3)25(4,5)33-26/h9-15,20H,8H2,1-7H3.
What are the key properties of 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 467.81 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 177367068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).