N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide

C31H37N3O2 — CID 16978316

IUPACN-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CCNC(=O)CCc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C31H37N3O2/c1-31(2,3)25-15-17-26(18-16-25)36-23-9-22-34-28-13-8-7-12-27(28)33-29(34)20-21-32-30(35)19-14-24-10-5-4-6-11-24/h4-8,10-13,15-18H,9,14,19-23H2,1-3H3,(H,32,35)
InChIKeyIDMZBFQWQHAXHK-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.09
Rot. Bonds11

About N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide

N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide (PubChem CID 16978316) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
PubChem CID16978316
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC NameN-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CCNC(=O)CCc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C31H37N3O2/c1-31(2,3)25-15-17-26(18-16-25)36-23-9-22-34-28-13-8-7-12-27(28)33-29(34)20-21-32-30(35)19-14-24-10-5-4-6-11-24/h4-8,10-13,15-18H,9,14,19-23H2,1-3H3,(H,32,35)
InChIKeyIDMZBFQWQHAXHK-UHFFFAOYSA-N
XLogP6.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.09
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-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801
N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974448
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974216
N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 16979947
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602
3-phenyl-N-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethyl]propanamide
CID 16978263
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-chlorobenzamide
CID 16977216
2,2-dimethyl-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]propanamide
CID 3160758
N-[2-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
CID 16978331
2-phenoxy-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]acetamide
CID 16978511
N-[5-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pentyl]-3-phenylpropanamide
CID 16992610
N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974334

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide (CID 16978316) is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide is CC(C)(C)c1ccc(OCCCn2c(CCNC(=O)CCc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide?
The InChIKey is IDMZBFQWQHAXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-31(2,3)25-15-17-26(18-16-25)36-23-9-22-34-28-13-8-7-12-27(28)33-29(34)20-21-32-30(35)19-14-24-10-5-4-6-11-24/h4-8,10-13,15-18H,9,14,19-23H2,1-3H3,(H,32,35).
What are the key properties of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide?
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide has a molecular weight of 483.66 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 16978316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).