1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine

C30H33F2N7O2 — CID 67856498

IUPAC1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine
SMILESFc1cccc2c1ncn2CCN1CCN(c2ccc3c(c2)OCCO3)CC1.NCCn1cnc2c(F)cccc21
InChIInChI=1S/C21H23FN4O2.C9H10FN3/c22-17-2-1-3-18-21(17)23-15-26(18)11-8-24-6-9-25(10-7-24)16-4-5-19-20(14-16)28-13-12-27-19;10-7-2-1-3-8-9(7)12-6-13(8)5-4-11/h1-5,14-15H,6-13H2;1-3,6H,4-5,11H2
InChIKeyQXDHDOTYDNQCIG-UHFFFAOYSA-N
MW561.64 g/mol
LogP3.90
Rot. Bonds6

About 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine

1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine (PubChem CID 67856498) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine.

Molecular Properties

Compound Name1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine
PubChem CID67856498
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine
SMILESFc1cccc2c1ncn2CCN1CCN(c2ccc3c(c2)OCCO3)CC1.NCCn1cnc2c(F)cccc21
InChIInChI=1S/C21H23FN4O2.C9H10FN3/c22-17-2-1-3-18-21(17)23-15-26(18)11-8-24-6-9-25(10-7-24)16-4-5-19-20(14-16)28-13-12-27-19;10-7-2-1-3-8-9(7)12-6-13(8)5-4-11/h1-5,14-15H,6-13H2;1-3,6H,4-5,11H2
InChIKeyQXDHDOTYDNQCIG-UHFFFAOYSA-N
XLogP3.90
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-Substituted 1-Phenylbenzimidazole 19
CID 5328509
5-Substituted 1-Phenylbenzimidazole 20
CID 5328510
5-Substituted 1-Phenylbenzimidazole 21
CID 5328511
N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine
CID 23536770
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole
CID 138621385
5-fluoro-2-(pyridin-2-yl)-1-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)-1H-benzo[d]imidazole
CID 11560724
6-[3-(4-phenylpiperazin-1-yl)propoxy]-1H-benzimidazole
CID 21276138
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 67266280
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(1-isopropyl-1H-benzoimidazol-2-yl)-piperazin-1-yl]-acetamide
CID 655894
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylimidazo[1,2-a]pyrazin-3-amine
CID 3238941
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(2-pyridinyl)-1-benzimidazolyl]methyl]-1H-1,2,4-triazole-5-thione
CID 4886931
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(1-propyl-1H-benzoimidazol-2-yl)-piperazin-1-yl]-acetamide
CID 6602682

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine?
The IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine (CID 67856498) is 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine.
What is the SMILES notation for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine?
The canonical SMILES for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine is Fc1cccc2c1ncn2CCN1CCN(c2ccc3c(c2)OCCO3)CC1.NCCn1cnc2c(F)cccc21.
What is the InChIKey of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine?
The InChIKey is QXDHDOTYDNQCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.C9H10FN3/c22-17-2-1-3-18-21(17)23-15-26(18)11-8-24-6-9-25(10-7-24)16-4-5-19-20(14-16)28-13-12-27-19;10-7-2-1-3-8-9(7)12-6-13(8)5-4-11/h1-5,14-15H,6-13H2;1-3,6H,4-5,11H2.
What are the key properties of 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine?
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine has a molecular weight of 561.64 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine is sourced from PubChem (CID 67856498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).