N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

C28H38N4O5 — CID 17008648

IUPACN-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nc3ccccc3n2CC(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC
InChIInChI=1S/C28H38N4O5/c1-18(2)15-31(16-19(3)4)26(33)17-32-22-11-9-8-10-21(22)30-25(32)14-29-28(34)20-12-23(35-5)27(37-7)24(13-20)36-6/h8-13,18-19H,14-17H2,1-7H3,(H,29,34)
InChIKeyCXOCGLFKLPDEJG-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.13
Rot. Bonds12

About N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 17008648) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID17008648
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC NameN-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nc3ccccc3n2CC(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC
InChIInChI=1S/C28H38N4O5/c1-18(2)15-31(16-19(3)4)26(33)17-32-22-11-9-8-10-21(22)30-25(32)14-29-28(34)20-12-23(35-5)27(37-7)24(13-20)36-6/h8-13,18-19H,14-17H2,1-7H3,(H,29,34)
InChIKeyCXOCGLFKLPDEJG-UHFFFAOYSA-N
XLogP4.13
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-trimethoxy-N-[[1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008651
N-[(1-ethylbenzimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 17008524
N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008526
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008656
3,4,5-trimethoxy-N-[(1-pentylbenzimidazol-2-yl)methyl]benzamide
CID 5078150
N-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008546
3,4,5-trimethoxy-N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17008563
N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008549
N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 16973957
N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16984078
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991346
methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008513

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 17008648) is N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nc3ccccc3n2CC(=O)N(CC(C)C)CC(C)C)cc(OC)c1OC.
What is the InChIKey of N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is CXOCGLFKLPDEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-18(2)15-31(16-19(3)4)26(33)17-32-22-11-9-8-10-21(22)30-25(32)14-29-28(34)20-12-23(35-5)27(37-7)24(13-20)36-6/h8-13,18-19H,14-17H2,1-7H3,(H,29,34).
What are the key properties of N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 510.64 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17008648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).