(3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C21H37N3O — CID 10132455

IUPAC(3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1
InChIInChI=1S/C21H37N3O/c25-21-22-19-10-6-7-11-20(19)24(21)18-12-14-23(15-13-18)16-17-8-4-2-1-3-5-9-17/h17-20H,1-16H2,(H,22,25)/t19-,20+/m0/s1
InChIKeyVSHAXDNWFQCNEL-VQTJNVASSA-N
MW347.55 g/mol
LogP4.15
Rot. Bonds3

About (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 10132455) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID10132455
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name(3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1
InChIInChI=1S/C21H37N3O/c25-21-22-19-10-6-7-11-20(19)24(21)18-12-14-23(15-13-18)16-17-8-4-2-1-3-5-9-17/h17-20H,1-16H2,(H,22,25)/t19-,20+/m0/s1
InChIKeyVSHAXDNWFQCNEL-VQTJNVASSA-N
XLogP4.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 10132455) is (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1N[C@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1.
What is the InChIKey of (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is VSHAXDNWFQCNEL-VQTJNVASSA-N. The full InChI is InChI=1S/C21H37N3O/c25-21-22-19-10-6-7-11-20(19)24(21)18-12-14-23(15-13-18)16-17-8-4-2-1-3-5-9-17/h17-20H,1-16H2,(H,22,25)/t19-,20+/m0/s1.
What are the key properties of (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 347.55 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-[1-(cyclooctylmethyl)piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 10132455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).