N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide

C24H29N3O2 — CID 16972272

IUPACN-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C24H29N3O2/c1-5-24(28)25-16-23-26-20-9-6-7-10-21(20)27(23)13-8-14-29-22-15-18(4)11-12-19(22)17(2)3/h5-7,9-12,15,17H,1,8,13-14,16H2,2-4H3,(H,25,28)
InChIKeyKOBIDHUDKVTBPH-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.74
Rot. Bonds9

About N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide

N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide (PubChem CID 16972272) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
PubChem CID16972272
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C24H29N3O2/c1-5-24(28)25-16-23-26-20-9-6-7-10-21(20)27(23)13-8-14-29-22-15-18(4)11-12-19(22)17(2)3/h5-7,9-12,15,17H,1,8,13-14,16H2,2-4H3,(H,25,28)
InChIKeyKOBIDHUDKVTBPH-UHFFFAOYSA-N
XLogP4.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986778
N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972273
2-methyl-N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17006853
2-fluoro-N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007807
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972275
N-[[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972304
3-methyl-N-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17007300
2-methoxy-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16981329
N-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 16619791
N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974343
N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975813
2-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974640

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide (CID 16972272) is N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nc2ccccc2n1CCCOc1cc(C)ccc1C(C)C.
What is the InChIKey of N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The InChIKey is KOBIDHUDKVTBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-5-24(28)25-16-23-26-20-9-6-7-10-21(20)27(23)13-8-14-29-22-15-18(4)11-12-19(22)17(2)3/h5-7,9-12,15,17H,1,8,13-14,16H2,2-4H3,(H,25,28).
What are the key properties of N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide has a molecular weight of 391.52 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 16972272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).