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

C33H48ClN3O2 — CID 16971885

IUPAC2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCCCCCn1c(C(C)NC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C33H48ClN3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-37-31-20-17-16-19-30(31)36-33(37)27(2)35-32(38)26-39-29-23-21-28(34)22-24-29/h16-17,19-24,27H,3-15,18,25-26H2,1-2H3,(H,35,38)
InChIKeyJQIDRLYXACPWPZ-UHFFFAOYSA-N
MW554.22 g/mol
LogP9.43
Rot. Bonds20

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

2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide (PubChem CID 16971885) has the molecular formula C33H48ClN3O2 and a molecular weight of 554.22 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide
PubChem CID16971885
Molecular FormulaC33H48ClN3O2
Molecular Weight554.22 g/mol
Exact Mass553.34
IUPAC Name2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide
SMILESCCCCCCCCCCCCCCCCn1c(C(C)NC(=O)COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C33H48ClN3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-37-31-20-17-16-19-30(31)36-33(37)27(2)35-32(38)26-39-29-23-21-28(34)22-24-29/h16-17,19-24,27H,3-15,18,25-26H2,1-2H3,(H,35,38)
InChIKeyJQIDRLYXACPWPZ-UHFFFAOYSA-N
XLogP9.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.22
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
CID 16968787
2-(4-chlorophenoxy)-N-[1-[1-(2-ethoxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 16971996
2-(4-chlorophenoxy)-N-[1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16971935
N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968171
2-(4-chlorophenoxy)-N-[(1-octylbenzimidazol-2-yl)methyl]acetamide
CID 16971079
N-[1-(1-undecylbenzimidazol-2-yl)ethyl]propanamide
CID 16968572
2-(4-chlorophenoxy)-N-[(1-pentylbenzimidazol-2-yl)methyl]acetamide
CID 16971076
2-(4-methoxyphenyl)-N-[1-(1-octadecylbenzimidazol-2-yl)ethyl]acetamide
CID 16972683
2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16973111
2-(4-chlorophenyl)-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]acetamide
CID 16973092
2-[2-[1-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 16972001
N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971807

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide (CID 16971885) is 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide is CCCCCCCCCCCCCCCCn1c(C(C)NC(=O)COc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide?
The InChIKey is JQIDRLYXACPWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48ClN3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-37-31-20-17-16-19-30(31)36-33(37)27(2)35-32(38)26-39-29-23-21-28(34)22-24-29/h16-17,19-24,27H,3-15,18,25-26H2,1-2H3,(H,35,38).
What are the key properties of 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide?
2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide has a molecular weight of 554.22 g/mol, XLogP of 9.43, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 16971885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).