butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate

C26H28N4O3 — CID 67483581

IUPACbutyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cccc(-n3cnc4cc(-c5ccoc5)ccc43)c2)CC1
InChIInChI=1S/C26H28N4O3/c1-2-3-14-33-26(31)29-12-10-28(11-13-29)22-5-4-6-23(17-22)30-19-27-24-16-20(7-8-25(24)30)21-9-15-32-18-21/h4-9,15-19H,2-3,10-14H2,1H3
InChIKeyBDFDIYZDAYDQPO-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.34
Rot. Bonds6

About butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate

butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate (PubChem CID 67483581) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate
PubChem CID67483581
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Namebutyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2cccc(-n3cnc4cc(-c5ccoc5)ccc43)c2)CC1
InChIInChI=1S/C26H28N4O3/c1-2-3-14-33-26(31)29-12-10-28(11-13-29)22-5-4-6-23(17-22)30-19-27-24-16-20(7-8-25(24)30)21-9-15-32-18-21/h4-9,15-19H,2-3,10-14H2,1H3
InChIKeyBDFDIYZDAYDQPO-UHFFFAOYSA-N
XLogP5.34
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(furan-3-yl)benzimidazol-1-yl]phenol
CID 70101805
ethyl 3-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]-3-piperazin-1-ylpropanoate
CID 22330195
2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330133
ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
CID 22330021
2-(4-acetylpiperazin-1-yl)ethyl 3-[5-(furan-3-yl)benzimidazole-1-carbonyl]benzoate
CID 70026602
2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22330201
1-(1H-pyrrol-2-yl)ethyl 3-[5-(furan-3-yl)benzimidazol-1-yl]benzoate
CID 67484160
5-(2-propoxypropan-2-yl)-1-(3-pyrrolidin-1-ylphenyl)benzimidazole
CID 11439904
2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22741926
2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10183371
2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10185746
butyl aziridine-1-carboxylate
CID 12641

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate (CID 67483581) is butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2cccc(-n3cnc4cc(-c5ccoc5)ccc43)c2)CC1.
What is the InChIKey of butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is BDFDIYZDAYDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-3-14-33-26(31)29-12-10-28(11-13-29)22-5-4-6-23(17-22)30-19-27-24-16-20(7-8-25(24)30)21-9-15-32-18-21/h4-9,15-19H,2-3,10-14H2,1H3.
What are the key properties of butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate?
butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67483581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).