1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid

C43H52N4O8 — CID 165086149

IUPAC1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid
SMILESCOc1ccc(C(=O)C(C)(C)C)c(-n2cnc3ccccc32)c1.COc1ccc(C(=O)C(C)(C)C)c(Nc2ccccc2NC(=O)OC(C)(C)C)c1.O=CO
InChIInChI=1S/C23H30N2O4.C19H20N2O2.CH2O2/c1-22(2,3)20(26)16-13-12-15(28-7)14-19(16)24-17-10-8-9-11-18(17)25-21(27)29-23(4,5)6;1-19(2,3)18(22)14-10-9-13(23-4)11-17(14)21-12-20-15-7-5-6-8-16(15)21;2-1-3/h8-14,24H,1-7H3,(H,25,27);5-12H,1-4H3;1H,(H,2,3)
InChIKeyVYBLXSVYNLGJAX-UHFFFAOYSA-N
MW752.91 g/mol
LogP9.98
Rot. Bonds8

About 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid

1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid (PubChem CID 165086149) has the molecular formula C43H52N4O8 and a molecular weight of 752.91 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid
PubChem CID165086149
Molecular FormulaC43H52N4O8
Molecular Weight752.91 g/mol
Exact Mass752.38
IUPAC Name1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid
SMILESCOc1ccc(C(=O)C(C)(C)C)c(-n2cnc3ccccc32)c1.COc1ccc(C(=O)C(C)(C)C)c(Nc2ccccc2NC(=O)OC(C)(C)C)c1.O=CO
InChIInChI=1S/C23H30N2O4.C19H20N2O2.CH2O2/c1-22(2,3)20(26)16-13-12-15(28-7)14-19(16)24-17-10-8-9-11-18(17)25-21(27)29-23(4,5)6;1-19(2,3)18(22)14-10-9-13(23-4)11-17(14)21-12-20-15-7-5-6-8-16(15)21;2-1-3/h8-14,24H,1-7H3,(H,25,27);5-12H,1-4H3;1H,(H,2,3)
InChIKeyVYBLXSVYNLGJAX-UHFFFAOYSA-N
XLogP9.98
TPSA158.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.91
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one
CID 163284683
[2-(benzimidazol-1-yl)-4-methoxyphenyl]methanamine
CID 81299090
2-(benzimidazol-1-yl)-N-[(4-methoxyphenyl)methyl]aniline
CID 118867936
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
9-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-1,3,6,8-tetratert-butylfluoren-9-ol
CID 165375273
2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
CID 173118592
tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate
CID 162685776
N-[2-(benzimidazol-1-yl)phenyl]-4-hydroxy-3-methoxybenzamide
CID 118867964
tert-butyl N-(4-methoxy-2-prop-1-en-2-ylphenyl)carbamate
CID 71540754
tert-butyl N-[4-methoxy-2-(3-methoxybutan-2-ylamino)phenyl]carbamate
CID 107239711
tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate
CID 131747329
tert-butyl N-[4-methoxy-2-(3-methylbutylamino)phenyl]carbamate
CID 107239683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid?
The IUPAC name of 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid (CID 165086149) is 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid is COc1ccc(C(=O)C(C)(C)C)c(-n2cnc3ccccc32)c1.COc1ccc(C(=O)C(C)(C)C)c(Nc2ccccc2NC(=O)OC(C)(C)C)c1.O=CO.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid?
The InChIKey is VYBLXSVYNLGJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.C19H20N2O2.CH2O2/c1-22(2,3)20(26)16-13-12-15(28-7)14-19(16)24-17-10-8-9-11-18(17)25-21(27)29-23(4,5)6;1-19(2,3)18(22)14-10-9-13(23-4)11-17(14)21-12-20-15-7-5-6-8-16(15)21;2-1-3/h8-14,24H,1-7H3,(H,25,27);5-12H,1-4H3;1H,(H,2,3).
What are the key properties of 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid?
1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid has a molecular weight of 752.91 g/mol, XLogP of 9.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)-4-methoxyphenyl]-2,2-dimethylpropan-1-one;tert-butyl N-[2-[2-(2,2-dimethylpropanoyl)-5-methoxyanilino]phenyl]carbamate;formic acid is sourced from PubChem (CID 165086149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).