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

C23H27N3O2 — CID 16972273

IUPACN-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCOc1ccccc1C(C)C
InChIInChI=1S/C23H27N3O2/c1-4-23(27)24-16-22-25-19-11-6-7-12-20(19)26(22)14-9-15-28-21-13-8-5-10-18(21)17(2)3/h4-8,10-13,17H,1,9,14-16H2,2-3H3,(H,24,27)
InChIKeyPQVNTCBGOGZEQH-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.43
Rot. Bonds9

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

N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide (PubChem CID 16972273) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
PubChem CID16972273
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nc2ccccc2n1CCCOc1ccccc1C(C)C
InChIInChI=1S/C23H27N3O2/c1-4-23(27)24-16-22-25-19-11-6-7-12-20(19)26(22)14-9-15-28-21-13-8-5-10-18(21)17(2)3/h4-8,10-13,17H,1,9,14-16H2,2-3H3,(H,24,27)
InChIKeyPQVNTCBGOGZEQH-UHFFFAOYSA-N
XLogP4.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.43
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-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972272
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
2-methoxy-N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007646
N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986778
2-methyl-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972409
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980588
2-ethyl-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]butanamide
CID 17006400
2-fluoro-N-[[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007837
2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986941
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972317

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide (CID 16972273) is N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide is C=CC(=O)NCc1nc2ccccc2n1CCCOc1ccccc1C(C)C.
What is the InChIKey of N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
The InChIKey is PQVNTCBGOGZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-4-23(27)24-16-22-25-19-11-6-7-12-20(19)26(22)14-9-15-28-21-13-8-5-10-18(21)17(2)3/h4-8,10-13,17H,1,9,14-16H2,2-3H3,(H,24,27).
What are the key properties of N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide?
N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 16972273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).