(Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide

C26H31N3O2 — CID 16987104

IUPAC(Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
SMILESC=CCc1ccccc1OCCCn1c(CCCNC(=O)/C=C\C)nc2ccccc21
InChIInChI=1S/C26H31N3O2/c1-3-11-21-13-5-8-16-24(21)31-20-10-19-29-23-15-7-6-14-22(23)28-25(29)17-9-18-27-26(30)12-4-2/h3-8,12-16H,1,9-11,17-20H2,2H3,(H,27,30)/b12-4-
InChIKeyPQYWBQJCHPBPRC-QCDXTXTGSA-N
MW417.55 g/mol
LogP4.86
Rot. Bonds12

About (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide

(Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide (PubChem CID 16987104) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
PubChem CID16987104
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
SMILESC=CCc1ccccc1OCCCn1c(CCCNC(=O)/C=C\C)nc2ccccc21
InChIInChI=1S/C26H31N3O2/c1-3-11-21-13-5-8-16-24(21)31-20-10-19-29-23-15-7-6-14-22(23)28-25(29)17-9-18-27-26(30)12-4-2/h3-8,12-16H,1,9-11,17-20H2,2H3,(H,27,30)/b12-4-
InChIKeyPQYWBQJCHPBPRC-QCDXTXTGSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.86
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

(Z)-N-[3-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987105
N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988055
(Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987132
N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981719
3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide
CID 16986104
N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987867
N-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980257
N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
CID 16989189
2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988839
2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16986647
4-methoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991295
N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974489

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide?
The IUPAC name of (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide (CID 16987104) is (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide?
The canonical SMILES for (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide is C=CCc1ccccc1OCCCn1c(CCCNC(=O)/C=C\C)nc2ccccc21.
What is the InChIKey of (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide?
The InChIKey is PQYWBQJCHPBPRC-QCDXTXTGSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-11-21-13-5-8-16-24(21)31-20-10-19-29-23-15-7-6-14-22(23)28-25(29)17-9-18-27-26(30)12-4-2/h3-8,12-16H,1,9-11,17-20H2,2H3,(H,27,30)/b12-4-.
What are the key properties of (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide?
(Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide has a molecular weight of 417.55 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide is sourced from PubChem (CID 16987104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).