2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde

C24H26F2N4O2 — CID 171805774

IUPAC2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
SMILESCCC(c1nc2ccc(C#CCCN)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C24H26F2N4O2/c1-4-19(29(2)3)23-28-18-12-11-16(8-5-6-13-27)14-20(18)30(23)22-17(15-31)9-7-10-21(22)32-24(25)26/h7,9-12,14-15,19,24H,4,6,13,27H2,1-3H3
InChIKeyMHPPDXMYLVROAJ-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.15
Rot. Bonds8

About 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde

2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde (PubChem CID 171805774) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
PubChem CID171805774
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
SMILESCCC(c1nc2ccc(C#CCCN)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C24H26F2N4O2/c1-4-19(29(2)3)23-28-18-12-11-16(8-5-6-13-27)14-20(18)30(23)22-17(15-31)9-7-10-21(22)32-24(25)26/h7,9-12,14-15,19,24H,4,6,13,27H2,1-3H3
InChIKeyMHPPDXMYLVROAJ-UHFFFAOYSA-N
XLogP4.15
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
CID 171806128
2-[6-[2-(3-aminocyclobutyl)ethynyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805800
tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
CID 171805734
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 174338044
3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde
CID 174338774
CID 171643831
CID 171643831
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 171806214
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?
The IUPAC name of 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde (CID 171805774) is 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde is CCC(c1nc2ccc(C#CCCN)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C.
What is the InChIKey of 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?
The InChIKey is MHPPDXMYLVROAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-4-19(29(2)3)23-28-18-12-11-16(8-5-6-13-27)14-20(18)30(23)22-17(15-31)9-7-10-21(22)32-24(25)26/h7,9-12,14-15,19,24H,4,6,13,27H2,1-3H3.
What are the key properties of 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde?
2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde has a molecular weight of 440.49 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 171805774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).