acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane

C108H133N13O14 — CID 158605045

About acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane

acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane (PubChem CID 158605045) has the molecular formula C108H133N13O14 and a molecular weight of 1837.33 g/mol. Its IUPAC name is acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane.

Molecular Properties

• Compound Name: acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane
• PubChem CID: 158605045
• Molecular Formula: C108H133N13O14
• Molecular Weight: 1837.33 g/mol
• Exact Mass: 1836.01
• IUPAC Name: acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane
• SMILES: C1CCOC1.C1CCOC1.CC.CC(=O)O.N#CC(Nc1ccc2nc[nH]c2c1)c1ccc(C2CCC3(CC2)OCCO3)cc1.N#Cc1ccc(C2CCC(=O)CC2)cc1.N#Cc1ccc(C2CCC3(CC2)OCCO3)cc1.NCC(Nc1ccc2nc[nH]c2c1)c1ccc(C2CCC3(CC2)OCCO3)cc1.Nc1ccc2nc[nH]c2c1.O=Cc1ccc(C2CCC3(CC2)OCCO3)cc1
• InChI: InChI=1S/C23H28N4O2.C23H24N4O2.C15H17NO2.C15H18O3.C13H13NO.C7H7N3.2C4H8O.C2H4O2.C2H6/c2*24-14-22(27-19-5-6-20-21(13-19)26-15-25-20)18-3-1-16(2-4-18)17-7-9-23(10-8-17)28-11-12-29-23;2*16-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)17-9-10-18-15;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;8-5-1-2-6-7(3-5)10-4-9-6;2*1-2-4-5-3-1;1-2(3)4;1-2/h1-6,13,15,17,22,27H,7-12,14,24H2,(H,25,26);1-6,13,15,17,22,27H,7-12H2,(H,25,26);1-4,14H,5-10H2;1-4,11,14H,5-10H2;1-4,12H,5-8H2;1-4H,8H2,(H,9,10);2*1-4H2;1H3,(H,3,4);1-2H3
• InChIKey: JKSQWHSBWLLFDF-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 397.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.33
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane?

The IUPAC name of acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane (CID 158605045) is acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane.

What is the SMILES notation for acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane?

The canonical SMILES for acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane is C1CCOC1.C1CCOC1.CC.CC(=O)O.N#CC(Nc1ccc2nc[nH]c2c1)c1ccc(C2CCC3(CC2)OCCO3)cc1.N#Cc1ccc(C2CCC(=O)CC2)cc1.N#Cc1ccc(C2CCC3(CC2)OCCO3)cc1.NCC(Nc1ccc2nc[nH]c2c1)c1ccc(C2CCC3(CC2)OCCO3)cc1.Nc1ccc2nc[nH]c2c1.O=Cc1ccc(C2CCC3(CC2)OCCO3)cc1.

What is the InChIKey of acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane?

The InChIKey is JKSQWHSBWLLFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.C23H24N4O2.C15H17NO2.C15H18O3.C13H13NO.C7H7N3.2C4H8O.C2H4O2.C2H6/c2*24-14-22(27-19-5-6-20-21(13-19)26-15-25-20)18-3-1-16(2-4-18)17-7-9-23(10-8-17)28-11-12-29-23;2*16-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)17-9-10-18-15;14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12;8-5-1-2-6-7(3-5)10-4-9-6;2*1-2-4-5-3-1;1-2(3)4;1-2/h1-6,13,15,17,22,27H,7-12,14,24H2,(H,25,26);1-6,13,15,17,22,27H,7-12H2,(H,25,26);1-4,14H,5-10H2;1-4,11,14H,5-10H2;1-4,12H,5-8H2;1-4H,8H2,(H,9,10);2*1-4H2;1H3,(H,3,4);1-2H3.

What are the key properties of acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane?

acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane has a molecular weight of 1837.33 g/mol, XLogP of 21.22, 13 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3H-benzimidazol-5-amine;2-(3H-benzimidazol-5-ylamino)-2-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]acetonitrile;N-(3H-benzimidazol-5-yl)-1-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]ethane-1,2-diamine;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzaldehyde;4-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile;ethane;4-(4-oxocyclohexyl)benzonitrile;oxolane is sourced from PubChem (CID 158605045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).