2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone

C14H24N4O — CID 167126987

IUPAC2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone
SMILESO=C(C/N=C1\N[C@H]2CCCC[C@H]2N1)N1CCCCC1
InChIInChI=1S/C14H24N4O/c19-13(18-8-4-1-5-9-18)10-15-14-16-11-6-2-3-7-12(11)17-14/h11-12H,1-10H2,(H2,15,16,17)/t11-,12+
InChIKeySQFZKVHOWCMDQJ-TXEJJXNPSA-N
MW264.37 g/mol
LogP0.86
Rot. Bonds2

About 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone

2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone (PubChem CID 167126987) has the molecular formula C14H24N4O and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone
PubChem CID167126987
Molecular FormulaC14H24N4O
Molecular Weight264.37 g/mol
Exact Mass264.20
IUPAC Name2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone
SMILESO=C(C/N=C1\N[C@H]2CCCC[C@H]2N1)N1CCCCC1
InChIInChI=1S/C14H24N4O/c19-13(18-8-4-1-5-9-18)10-15-14-16-11-6-2-3-7-12(11)17-14/h11-12H,1-10H2,(H2,15,16,17)/t11-,12+
InChIKeySQFZKVHOWCMDQJ-TXEJJXNPSA-N
XLogP0.86
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone (CID 167126987) is 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone is O=C(C/N=C1\N[C@H]2CCCC[C@H]2N1)N1CCCCC1.
What is the InChIKey of 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone?
The InChIKey is SQFZKVHOWCMDQJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H24N4O/c19-13(18-8-4-1-5-9-18)10-15-14-16-11-6-2-3-7-12(11)17-14/h11-12H,1-10H2,(H2,15,16,17)/t11-,12+.
What are the key properties of 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone?
2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone has a molecular weight of 264.37 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 167126987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).