N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C24H33N3O6 — CID 5087679

IUPACN-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCCn1c(CNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)nc2ccccc21
InChIInChI=1S/C24H33N3O6/c1-6-7-12-27-15-11-9-8-10-14(15)26-16(27)13-25-21(28)19-17-18(31-23(2,3)30-17)20-22(29-19)33-24(4,5)32-20/h8-11,17-20,22H,6-7,12-13H2,1-5H3,(H,25,28)
InChIKeyBVKRPFOMWSMOSO-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.85
Rot. Bonds6

About N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 5087679) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID5087679
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC NameN-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCCCn1c(CNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)nc2ccccc21
InChIInChI=1S/C24H33N3O6/c1-6-7-12-27-15-11-9-8-10-14(15)26-16(27)13-25-21(28)19-17-18(31-23(2,3)30-17)20-22(29-19)33-24(4,5)32-20/h8-11,17-20,22H,6-7,12-13H2,1-5H3,(H,25,28)
InChIKeyBVKRPFOMWSMOSO-UHFFFAOYSA-N
XLogP2.85
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Related Compounds

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 18804216
4,4,11,11-tetramethyl-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 5087680
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 18804215
4,4,11,11-tetramethyl-N-[[1-[(2-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 5087884
N-(1H-benzimidazol-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3281352
(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
N-[(1-dodecylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969793
N-[(1-dodecylbenzimidazol-2-yl)methyl]oxolane-2-carboxamide
CID 16973996
N-[(1-butylbenzimidazol-2-yl)methyl]-2-ethylbutanamide
CID 17006351
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[(1-butylbenzimidazol-2-yl)methyl]-2-methylbenzamide
CID 17006780
N-[(1-octylbenzimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 16968415

Frequently Asked Questions

What is the IUPAC name of N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 5087679) is N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CCCCn1c(CNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)nc2ccccc21.
What is the InChIKey of N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is BVKRPFOMWSMOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-6-7-12-27-15-11-9-8-10-14(15)26-16(27)13-25-21(28)19-17-18(31-23(2,3)30-17)20-22(29-19)33-24(4,5)32-20/h8-11,17-20,22H,6-7,12-13H2,1-5H3,(H,25,28).
What are the key properties of N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butylbenzimidazol-2-yl)methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 5087679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).