5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one

C21H23F2N5O2 — CID 143766703

IUPAC5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCc1c(F)cc(N2CCN(C(=O)CNc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1F
InChIInChI=1S/C21H23F2N5O2/c1-2-15-16(22)10-14(11-17(15)23)27-5-7-28(8-6-27)20(29)12-24-13-3-4-18-19(9-13)26-21(30)25-18/h3-4,9-11,24H,2,5-8,12H2,1H3,(H2,25,26,30)
InChIKeyFRAAOUZNMFIGLV-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.46
Rot. Bonds5

About 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 143766703) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID143766703
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESCCc1c(F)cc(N2CCN(C(=O)CNc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1F
InChIInChI=1S/C21H23F2N5O2/c1-2-15-16(22)10-14(11-17(15)23)27-5-7-28(8-6-27)20(29)12-24-13-3-4-18-19(9-13)26-21(30)25-18/h3-4,9-11,24H,2,5-8,12H2,1H3,(H2,25,26,30)
InChIKeyFRAAOUZNMFIGLV-UHFFFAOYSA-N
XLogP2.46
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one (CID 143766703) is 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one is CCc1c(F)cc(N2CCN(C(=O)CNc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1F.
What is the InChIKey of 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is FRAAOUZNMFIGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-2-15-16(22)10-14(11-17(15)23)27-5-7-28(8-6-27)20(29)12-24-13-3-4-18-19(9-13)26-21(30)25-18/h3-4,9-11,24H,2,5-8,12H2,1H3,(H2,25,26,30).
What are the key properties of 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 415.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(4-ethyl-3,5-difluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 143766703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).