tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate

C29H34F2N4O4 — CID 171805734

IUPACtert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
SMILESCCC(c1nc2ccc(C#CCCNC(=O)OC(C)(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C29H34F2N4O4/c1-7-22(34(5)6)26-33-21-15-14-19(11-8-9-16-32-28(37)39-29(2,3)4)17-23(21)35(26)25-20(18-36)12-10-13-24(25)38-27(30)31/h10,12-15,17-18,22,27H,7,9,16H2,1-6H3,(H,32,37)
InChIKeyJTOFCYIWFRKBHY-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.72
Rot. Bonds9

About tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate

tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate (PubChem CID 171805734) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
PubChem CID171805734
Molecular FormulaC29H34F2N4O4
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Nametert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
SMILESCCC(c1nc2ccc(C#CCCNC(=O)OC(C)(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C29H34F2N4O4/c1-7-22(34(5)6)26-33-21-15-14-19(11-8-9-16-32-28(37)39-29(2,3)4)17-23(21)35(26)25-20(18-36)12-10-13-24(25)38-27(30)31/h10,12-15,17-18,22,27H,7,9,16H2,1-6H3,(H,32,37)
InChIKeyJTOFCYIWFRKBHY-UHFFFAOYSA-N
XLogP5.72
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
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-[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-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
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
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
methyl 6-[3-(difluoromethoxy)-10-ethyl-9-methyl-8-oxo-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-16-yl]hex-5-ynoate
CID 171806271
2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
CID 177154686
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate (CID 171805734) is tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate is CCC(c1nc2ccc(C#CCCNC(=O)OC(C)(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C.
What is the InChIKey of tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate?
The InChIKey is JTOFCYIWFRKBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c1-7-22(34(5)6)26-33-21-15-14-19(11-8-9-16-32-28(37)39-29(2,3)4)17-23(21)35(26)25-20(18-36)12-10-13-24(25)38-27(30)31/h10,12-15,17-18,22,27H,7,9,16H2,1-6H3,(H,32,37).
What are the key properties of tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate?
tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate has a molecular weight of 540.61 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 171805734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).