1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one

C25H35N3O — CID 15908052

IUPAC1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one
SMILESC#CCn1c(=O)n(C2CCN(CC3(C)CCCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C25H35N3O/c1-3-17-27-22-11-7-8-12-23(22)28(24(27)29)21-13-18-26(19-14-21)20-25(2)15-9-5-4-6-10-16-25/h1,7-8,11-12,21H,4-6,9-10,13-20H2,2H3
InChIKeyVBITWGPQXJUHLT-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.82
Rot. Bonds4

About 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one

1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one (PubChem CID 15908052) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one
PubChem CID15908052
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one
SMILESC#CCn1c(=O)n(C2CCN(CC3(C)CCCCCCC3)CC2)c2ccccc21
InChIInChI=1S/C25H35N3O/c1-3-17-27-22-11-7-8-12-23(22)28(24(27)29)21-13-18-26(19-14-21)20-25(2)15-9-5-4-6-10-16-25/h1,7-8,11-12,21H,4-6,9-10,13-20H2,2H3
InChIKeyVBITWGPQXJUHLT-UHFFFAOYSA-N
XLogP4.82
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one?
The IUPAC name of 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one (CID 15908052) is 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one is C#CCn1c(=O)n(C2CCN(CC3(C)CCCCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one?
The InChIKey is VBITWGPQXJUHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-3-17-27-22-11-7-8-12-23(22)28(24(27)29)21-13-18-26(19-14-21)20-25(2)15-9-5-4-6-10-16-25/h1,7-8,11-12,21H,4-6,9-10,13-20H2,2H3.
What are the key properties of 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one?
1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one has a molecular weight of 393.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one is sourced from PubChem (CID 15908052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).