N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C25H29N3O2 — CID 16970050

IUPACN-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CCc1ccccc1OCCCCn1c(C(C)NC(=O)C=C)nc2ccccc21
InChIInChI=1S/C25H29N3O2/c1-4-12-20-13-6-9-16-23(20)30-18-11-10-17-28-22-15-8-7-14-21(22)27-25(28)19(3)26-24(29)5-2/h4-9,13-16,19H,1-2,10-12,17-18H2,3H3,(H,26,29)
InChIKeyVDTDMRGKUGDHEN-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.99
Rot. Bonds11

About N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide

N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16970050) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16970050
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CCc1ccccc1OCCCCn1c(C(C)NC(=O)C=C)nc2ccccc21
InChIInChI=1S/C25H29N3O2/c1-4-12-20-13-6-9-16-23(20)30-18-11-10-17-28-22-15-8-7-14-21(22)27-25(28)19(3)26-24(29)5-2/h4-9,13-16,19H,1-2,10-12,17-18H2,3H3,(H,26,29)
InChIKeyVDTDMRGKUGDHEN-UHFFFAOYSA-N
XLogP4.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967385
4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967273
2-(4-chlorophenyl)-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16973100
2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972747
2-phenoxy-N-[1-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16971762
N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970012
N-[1-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16619699
N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969998
N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970065
N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969979
N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970027
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885072

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16970050) is N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CCc1ccccc1OCCCCn1c(C(C)NC(=O)C=C)nc2ccccc21.
What is the InChIKey of N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is VDTDMRGKUGDHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-4-12-20-13-6-9-16-23(20)30-18-11-10-17-28-22-15-8-7-14-21(22)27-25(28)19(3)26-24(29)5-2/h4-9,13-16,19H,1-2,10-12,17-18H2,3H3,(H,26,29).
What are the key properties of N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16970050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).