1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

C23H35N3O2 — CID 45269626

IUPAC1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCCCC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H35N3O2/c1-2-25-21-11-7-8-12-22(21)26(23(25)28)20-13-14-24(16-19(20)17-27)15-18-9-5-3-4-6-10-18/h7-8,11-12,18-20,27H,2-6,9-10,13-17H2,1H3/t19-,20+/m0/s1
InChIKeyGOMDPMNRFGKANM-VQTJNVASSA-N
MW385.55 g/mol
LogP3.65
Rot. Bonds5

About 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 45269626) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID45269626
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCCCC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H35N3O2/c1-2-25-21-11-7-8-12-22(21)26(23(25)28)20-13-14-24(16-19(20)17-27)15-18-9-5-3-4-6-10-18/h7-8,11-12,18-20,27H,2-6,9-10,13-17H2,1H3/t19-,20+/m0/s1
InChIKeyGOMDPMNRFGKANM-VQTJNVASSA-N
XLogP3.65
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 45269626) is 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CC3CCCCCC3)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is GOMDPMNRFGKANM-VQTJNVASSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-2-25-21-11-7-8-12-22(21)26(23(25)28)20-13-14-24(16-19(20)17-27)15-18-9-5-3-4-6-10-18/h7-8,11-12,18-20,27H,2-6,9-10,13-17H2,1H3/t19-,20+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 385.55 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-(cycloheptylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 45269626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).