N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide

C35H43N3O3 — CID 16989707

IUPACN-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
SMILESC/C=C/c1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(C)cc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C35H43N3O3/c1-5-13-28-18-20-32(33(25-28)40-4)41-23-12-11-22-38-31-15-9-8-14-30(31)37-34(38)16-7-6-10-21-36-35(39)29-19-17-26(2)24-27(29)3/h5,8-9,13-15,17-20,24-25H,6-7,10-12,16,21-23H2,1-4H3,(H,36,39)/b13-5+
InChIKeyCAIBJOPPCLBEOU-WLRTZDKTSA-N
MW553.75 g/mol
LogP7.70
Rot. Bonds15

About N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide

N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide (PubChem CID 16989707) has the molecular formula C35H43N3O3 and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
PubChem CID16989707
Molecular FormulaC35H43N3O3
Molecular Weight553.75 g/mol
Exact Mass553.33
IUPAC NameN-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
SMILESC/C=C/c1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(C)cc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C35H43N3O3/c1-5-13-28-18-20-32(33(25-28)40-4)41-23-12-11-22-38-31-15-9-8-14-30(31)37-34(38)16-7-6-10-21-36-35(39)29-19-17-26(2)24-27(29)3/h5,8-9,13-15,17-20,24-25H,6-7,10-12,16,21-23H2,1-4H3,(H,36,39)/b13-5+
InChIKeyCAIBJOPPCLBEOU-WLRTZDKTSA-N
XLogP7.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991946
3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990974
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987925
3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991165
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993433
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989701
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992299
4-fluoro-N-[3-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]propyl]benzamide
CID 16984514
3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976902
2-(2,5-dimethylphenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978684
4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984635
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
CID 16990997

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide (CID 16989707) is N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide is C/C=C/c1ccc(OCCCCn2c(CCCCCNC(=O)c3ccc(C)cc3C)nc3ccccc32)c(OC)c1.
What is the InChIKey of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?
The InChIKey is CAIBJOPPCLBEOU-WLRTZDKTSA-N. The full InChI is InChI=1S/C35H43N3O3/c1-5-13-28-18-20-32(33(25-28)40-4)41-23-12-11-22-38-31-15-9-8-14-30(31)37-34(38)16-7-6-10-21-36-35(39)29-19-17-26(2)24-27(29)3/h5,8-9,13-15,17-20,24-25H,6-7,10-12,16,21-23H2,1-4H3,(H,36,39)/b13-5+.
What are the key properties of N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide?
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide has a molecular weight of 553.75 g/mol, XLogP of 7.70, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 16989707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).