5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one

C21H24Cl2N4O2 — CID 56597095

IUPAC5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIInChI=1S/C21H24Cl2N4O2/c22-16-4-3-5-19(20(16)23)27-11-9-26(10-12-27)8-1-2-13-29-15-6-7-17-18(14-15)25-21(28)24-17/h3-7,14H,1-2,8-13H2,(H2,24,25,28)
InChIKeyLROJLXGQKUBROL-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.14
Rot. Bonds7

About 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one

5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 56597095) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID56597095
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIInChI=1S/C21H24Cl2N4O2/c22-16-4-3-5-19(20(16)23)27-11-9-26(10-12-27)8-1-2-13-29-15-6-7-17-18(14-15)25-21(28)24-17/h3-7,14H,1-2,8-13H2,(H2,24,25,28)
InChIKeyLROJLXGQKUBROL-UHFFFAOYSA-N
XLogP4.14
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one (CID 56597095) is 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1.
What is the InChIKey of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LROJLXGQKUBROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c22-16-4-3-5-19(20(16)23)27-11-9-26(10-12-27)8-1-2-13-29-15-6-7-17-18(14-15)25-21(28)24-17/h3-7,14H,1-2,8-13H2,(H2,24,25,28).
What are the key properties of 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one?
5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 435.36 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 56597095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).