2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole

C18H23N3O — CID 82335355

IUPAC2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(C2CCNCC2)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C18H23N3O/c1-4-11-21-17-6-5-15(22-13(2)3)12-16(17)20-18(21)14-7-9-19-10-8-14/h1,5-6,12-14,19H,7-11H2,2-3H3
InChIKeyTTXGVXYKTWIYFH-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.92
Rot. Bonds4

About 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole

2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole (PubChem CID 82335355) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole.

Molecular Properties

Compound Name2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole
PubChem CID82335355
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(C2CCNCC2)nc2cc(OC(C)C)ccc21
InChIInChI=1S/C18H23N3O/c1-4-11-21-17-6-5-15(22-13(2)3)12-16(17)20-18(21)14-7-9-19-10-8-14/h1,5-6,12-14,19H,7-11H2,2-3H3
InChIKeyTTXGVXYKTWIYFH-UHFFFAOYSA-N
XLogP2.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)propan-1-amine
CID 82335226
2-piperidin-3-yl-5-propan-2-yl-1-prop-2-ynylbenzimidazole
CID 82334214
1-ethyl-2-piperidin-4-yl-5-propoxybenzimidazole
CID 82335125
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-2-amine
CID 82335326
N-[2-(5-propan-2-yloxy-1-prop-2-ynylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82335322
5-ethyl-2-piperidin-4-yl-1-propylbenzimidazole
CID 82333743
4-(6-propan-2-yloxynaphthalen-2-yl)piperidine
CID 146675177
5-fluoro-1-pentyl-2-piperidin-4-ylbenzimidazole
CID 82332332
5-methyl-1-(2-methylprop-2-enyl)-2-piperidin-4-ylbenzimidazole
CID 82333242
1-ethyl-2-piperidin-4-ylbenzimidazole
CID 20983587
5-propan-2-yloxy-1-prop-2-ynylindole
CID 116625801
2-piperidin-4-yl-1,5-di(propan-2-yl)benzimidazole
CID 82334138

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole?
The IUPAC name of 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole (CID 82335355) is 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole.
What is the SMILES notation for 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole?
The canonical SMILES for 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole is C#CCn1c(C2CCNCC2)nc2cc(OC(C)C)ccc21.
What is the InChIKey of 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole?
The InChIKey is TTXGVXYKTWIYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-4-11-21-17-6-5-15(22-13(2)3)12-16(17)20-18(21)14-7-9-19-10-8-14/h1,5-6,12-14,19H,7-11H2,2-3H3.
What are the key properties of 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole?
2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole has a molecular weight of 297.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-5-propan-2-yloxy-1-prop-2-ynylbenzimidazole is sourced from PubChem (CID 82335355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).