N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide

C35H53N3O4 — CID 17009790

IUPACN-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCCCCCCCCCCCCCCCCn1c(C(C)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C35H53N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-38-30-23-20-19-22-29(30)37-34(38)27(2)36-35(39)28-25-31(40-3)33(42-5)32(26-28)41-4/h19-20,22-23,25-27H,6-18,21,24H2,1-5H3,(H,36,39)
InChIKeyZOTIATYSMROCDI-UHFFFAOYSA-N
MW579.83 g/mol
LogP9.03
Rot. Bonds21

About N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide

N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 17009790) has the molecular formula C35H53N3O4 and a molecular weight of 579.83 g/mol. Its IUPAC name is N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide
PubChem CID17009790
Molecular FormulaC35H53N3O4
Molecular Weight579.83 g/mol
Exact Mass579.40
IUPAC NameN-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide
SMILESCCCCCCCCCCCCCCCCn1c(C(C)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C35H53N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-38-30-23-20-19-22-29(30)37-34(38)27(2)36-35(39)28-25-31(40-3)33(42-5)32(26-28)41-4/h19-20,22-23,25-27H,6-18,21,24H2,1-5H3,(H,36,39)
InChIKeyZOTIATYSMROCDI-UHFFFAOYSA-N
XLogP9.03
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-dodecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 17009789
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 17009937
3,4-dimethoxy-N-[1-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 17009941
3,4,5-trimethoxy-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009864
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-4-methoxybenzamide
CID 17009628
3,4,5-trimethoxy-N-[1-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009819
N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 17009863
N-[1-(1-dodecylbenzimidazol-2-yl)ethyl]-2-methoxybenzamide
CID 16967951
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 17010098
N-[1-(1-decylbenzimidazol-2-yl)ethyl]-3-methoxybenzamide
CID 17010101
3,4,5-trimethoxy-N-[1-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009820
3,4,5-trimethoxy-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009880

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide (CID 17009790) is N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide is CCCCCCCCCCCCCCCCn1c(C(C)NC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ZOTIATYSMROCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-38-30-23-20-19-22-29(30)37-34(38)27(2)36-35(39)28-25-31(40-3)33(42-5)32(26-28)41-4/h19-20,22-23,25-27H,6-18,21,24H2,1-5H3,(H,36,39).
What are the key properties of N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide?
N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 579.83 g/mol, XLogP of 9.03, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17009790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).