N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide

C33H49N3O — CID 16976522

IUPACN-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide
SMILESCCCCCCCCCCCCCCCCn1c(CCNC(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C33H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-31-20-17-16-19-30(31)35-32(36)25-26-34-33(37)29-23-21-28(2)22-24-29/h16-17,19-24H,3-15,18,25-27H2,1-2H3,(H,34,37)
InChIKeyWUFPPFYGZJRUKF-UHFFFAOYSA-N
MW503.78 g/mol
LogP8.80
Rot. Bonds19

About N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide

N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide (PubChem CID 16976522) has the molecular formula C33H49N3O and a molecular weight of 503.78 g/mol. Its IUPAC name is N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide
PubChem CID16976522
Molecular FormulaC33H49N3O
Molecular Weight503.78 g/mol
Exact Mass503.39
IUPAC NameN-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide
SMILESCCCCCCCCCCCCCCCCn1c(CCNC(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C33H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-31-20-17-16-19-30(31)35-32(36)25-26-34-33(37)29-23-21-28(2)22-24-29/h16-17,19-24H,3-15,18,25-27H2,1-2H3,(H,34,37)
InChIKeyWUFPPFYGZJRUKF-UHFFFAOYSA-N
XLogP8.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 58.80
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

4-methyl-N-[2-(1-pentylbenzimidazol-2-yl)ethyl]benzamide
CID 16976514
4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide
CID 16984261
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 16975728
4-methoxy-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 16976682
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 16965865
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
4-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]benzamide
CID 17007112
N-[3-(1-undecylbenzimidazol-2-yl)propyl]benzamide
CID 16982202
4-methyl-N-[2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976598
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287
4-chloro-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
CID 16984573
N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976624

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide (CID 16976522) is N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide is CCCCCCCCCCCCCCCCn1c(CCNC(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide?
The InChIKey is WUFPPFYGZJRUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-36-31-20-17-16-19-30(31)35-32(36)25-26-34-33(37)29-23-21-28(2)22-24-29/h16-17,19-24H,3-15,18,25-27H2,1-2H3,(H,34,37).
What are the key properties of N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide?
N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide has a molecular weight of 503.78 g/mol, XLogP of 8.80, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 16976522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).