2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide

C32H55N3O — CID 17006363

IUPAC2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide
SMILESCCCCCCCCCCCCCCCCCCn1c(CNC(=O)C(CC)CC)nc2ccccc21
InChIInChI=1S/C32H55N3O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-30-25-22-21-24-29(30)34-31(35)27-33-32(36)28(5-2)6-3/h21-22,24-25,28H,4-20,23,26-27H2,1-3H3,(H,33,36)
InChIKeyHBMXYLZNNUGCEJ-UHFFFAOYSA-N
MW497.81 g/mol
LogP9.35
Rot. Bonds22

About 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide

2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide (PubChem CID 17006363) has the molecular formula C32H55N3O and a molecular weight of 497.81 g/mol. Its IUPAC name is 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide
PubChem CID17006363
Molecular FormulaC32H55N3O
Molecular Weight497.81 g/mol
Exact Mass497.43
IUPAC Name2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide
SMILESCCCCCCCCCCCCCCCCCCn1c(CNC(=O)C(CC)CC)nc2ccccc21
InChIInChI=1S/C32H55N3O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-30-25-22-21-24-29(30)34-31(35)27-33-32(36)28(5-2)6-3/h21-22,24-25,28H,4-20,23,26-27H2,1-3H3,(H,33,36)
InChIKeyHBMXYLZNNUGCEJ-UHFFFAOYSA-N
XLogP9.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-butylbenzimidazol-2-yl)methyl]-2-ethylbutanamide
CID 17006351
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
CID 16968866
2-ethyl-N-[[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]methyl]butanamide
CID 17006449
N-[(1-octadecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965544
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
4-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]benzamide
CID 17007112
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
N-[(1-dodecylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972370
N-[(1-heptylbenzimidazol-2-yl)methyl]-2-methylprop-2-enamide
CID 16972365
2-fluoro-N-[(1-hexadecylbenzimidazol-2-yl)methyl]benzamide
CID 17007744
N-[(1-dodecylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969793

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide?
The IUPAC name of 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide (CID 17006363) is 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide is CCCCCCCCCCCCCCCCCCn1c(CNC(=O)C(CC)CC)nc2ccccc21.
What is the InChIKey of 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide?
The InChIKey is HBMXYLZNNUGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-35-30-25-22-21-24-29(30)34-31(35)27-33-32(36)28(5-2)6-3/h21-22,24-25,28H,4-20,23,26-27H2,1-3H3,(H,33,36).
What are the key properties of 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide?
2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide has a molecular weight of 497.81 g/mol, XLogP of 9.35, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 17006363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).