1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene

C23H39FN4 — CID 143187246

IUPAC1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene
SMILESC/C=C/Cn1c(NC2CCNCC2)nc2ccccc21.C=CCF.CC.CC
InChIInChI=1S/C16H22N4.C3H5F.2C2H6/c1-2-3-12-20-15-7-5-4-6-14(15)19-16(20)18-13-8-10-17-11-9-13;1-2-3-4;2*1-2/h2-7,13,17H,8-12H2,1H3,(H,18,19);2H,1,3H2;2*1-2H3/b3-2+;;;
InChIKeyCXPONJXXVGKULF-HZBIHQSRSA-N
MW390.59 g/mol
LogP5.97
Rot. Bonds5

About 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene

1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene (PubChem CID 143187246) has the molecular formula C23H39FN4 and a molecular weight of 390.59 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene
PubChem CID143187246
Molecular FormulaC23H39FN4
Molecular Weight390.59 g/mol
Exact Mass390.32
IUPAC Name1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene
SMILESC/C=C/Cn1c(NC2CCNCC2)nc2ccccc21.C=CCF.CC.CC
InChIInChI=1S/C16H22N4.C3H5F.2C2H6/c1-2-3-12-20-15-7-5-4-6-14(15)19-16(20)18-13-8-10-17-11-9-13;1-2-3-4;2*1-2/h2-7,13,17H,8-12H2,1H3,(H,18,19);2H,1,3H2;2*1-2H3/b3-2+;;;
InChIKeyCXPONJXXVGKULF-HZBIHQSRSA-N
XLogP5.97
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-piperidin-4-ylbenzimidazol-2-amine;dihydrobromide
CID 3018629
1-[(4-fluorophenyl)methyl]-N-piperidin-4-ylbenzimidazol-2-amine;dihydrobromide
CID 3018631
N-piperidin-4-yl-1-(2-propan-2-yloxyethyl)benzimidazol-2-amine;hydroiodide
CID 86756598
1-(2-phenoxyethyl)-N-piperidin-4-ylbenzimidazol-2-amine
CID 15718956
N-piperidin-4-yl-1-(quinolin-2-ylmethyl)benzimidazol-2-amine;dihydrochloride
CID 22036977
ethyl 4-[2-(piperidin-4-ylamino)benzimidazol-1-yl]butanoate;hydroiodide
CID 86756600
1-[(1-benzylimidazol-2-yl)methyl]-N-piperidin-4-ylbenzimidazol-2-amine
CID 140989898
4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]cyclohexan-1-ol
CID 71649355
1-(1H-benzimidazol-2-yl)-N-piperidin-4-ylbenzimidazol-2-amine
CID 22037023
1-[[3-[2-(dimethylamino)ethoxy]-6-methyl-2-pyridinyl]methyl]-N-piperidin-4-ylbenzimidazol-2-amine
CID 142035219
N-pyrrolidin-3-yl-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine
CID 15037377
2-[2-(cyclobutylamino)benzimidazol-1-yl]ethanol
CID 115144104

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene?
The IUPAC name of 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene (CID 143187246) is 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene.
What is the SMILES notation for 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene?
The canonical SMILES for 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene is C/C=C/Cn1c(NC2CCNCC2)nc2ccccc21.C=CCF.CC.CC.
What is the InChIKey of 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene?
The InChIKey is CXPONJXXVGKULF-HZBIHQSRSA-N. The full InChI is InChI=1S/C16H22N4.C3H5F.2C2H6/c1-2-3-12-20-15-7-5-4-6-14(15)19-16(20)18-13-8-10-17-11-9-13;1-2-3-4;2*1-2/h2-7,13,17H,8-12H2,1H3,(H,18,19);2H,1,3H2;2*1-2H3/b3-2+;;;.
What are the key properties of 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene?
1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene has a molecular weight of 390.59 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-N-piperidin-4-ylbenzimidazol-2-amine;ethane;3-fluoroprop-1-ene is sourced from PubChem (CID 143187246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).