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

C13H23N5O — CID 167126985

IUPAC2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone
SMILESO=C(C/N=C1\N[C@H]2CCCC[C@H]2N1)N1CCNCC1
InChIInChI=1S/C13H23N5O/c19-12(18-7-5-14-6-8-18)9-15-13-16-10-3-1-2-4-11(10)17-13/h10-11,14H,1-9H2,(H2,15,16,17)/t10-,11+
InChIKeyPGZSULSDXHUKQU-PHIMTYICSA-N
MW265.36 g/mol
LogP-0.72
Rot. Bonds2

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

2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone (PubChem CID 167126985) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone
PubChem CID167126985
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone
SMILESO=C(C/N=C1\N[C@H]2CCCC[C@H]2N1)N1CCNCC1
InChIInChI=1S/C13H23N5O/c19-12(18-7-5-14-6-8-18)9-15-13-16-10-3-1-2-4-11(10)17-13/h10-11,14H,1-9H2,(H2,15,16,17)/t10-,11+
InChIKeyPGZSULSDXHUKQU-PHIMTYICSA-N
XLogP-0.72
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone (CID 167126985) is 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone is O=C(C/N=C1\N[C@H]2CCCC[C@H]2N1)N1CCNCC1.
What is the InChIKey of 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone?
The InChIKey is PGZSULSDXHUKQU-PHIMTYICSA-N. The full InChI is InChI=1S/C13H23N5O/c19-12(18-7-5-14-6-8-18)9-15-13-16-10-3-1-2-4-11(10)17-13/h10-11,14H,1-9H2,(H2,15,16,17)/t10-,11+.
What are the key properties of 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone?
2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone has a molecular weight of 265.36 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 167126985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).