1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one

C24H37N3O2 — CID 146034955

IUPAC1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(C3CCC(C(C)C)CC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C24H37N3O2/c1-4-26-22-7-5-6-8-23(22)27(24(26)29)21-13-14-25(15-19(21)16-28)20-11-9-18(10-12-20)17(2)3/h5-8,17-21,28H,4,9-16H2,1-3H3/t18?,19-,20?,21+/m0/s1
InChIKeyXICQMQGCZAKKMA-KWJLTHHISA-N
MW399.58 g/mol
LogP3.89
Rot. Bonds5

About 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one

1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one (PubChem CID 146034955) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one
PubChem CID146034955
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(C3CCC(C(C)C)CC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C24H37N3O2/c1-4-26-22-7-5-6-8-23(22)27(24(26)29)21-13-14-25(15-19(21)16-28)20-11-9-18(10-12-20)17(2)3/h5-8,17-21,28H,4,9-16H2,1-3H3/t18?,19-,20?,21+/m0/s1
InChIKeyXICQMQGCZAKKMA-KWJLTHHISA-N
XLogP3.89
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one (CID 146034955) is 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(C3CCC(C(C)C)CC3)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one?
The InChIKey is XICQMQGCZAKKMA-KWJLTHHISA-N. The full InChI is InChI=1S/C24H37N3O2/c1-4-26-22-7-5-6-8-23(22)27(24(26)29)21-13-14-25(15-19(21)16-28)20-11-9-18(10-12-20)17(2)3/h5-8,17-21,28H,4,9-16H2,1-3H3/t18?,19-,20?,21+/m0/s1.
What are the key properties of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one?
1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one has a molecular weight of 399.58 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 146034955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).