2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide

C13H24N4O — CID 164529462

IUPAC2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNC1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C13H24N4O/c1-3-17(4-2)12(18)9-14-13-15-10-7-5-6-8-11(10)16-13/h10-11H,3-9H2,1-2H3,(H2,14,15,16)/t10-,11+
InChIKeyZHZRULLNMPNTDC-PHIMTYICSA-N
MW252.36 g/mol
LogP0.71
Rot. Bonds4

About 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide

2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide (PubChem CID 164529462) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide
PubChem CID164529462
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNC1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C13H24N4O/c1-3-17(4-2)12(18)9-14-13-15-10-7-5-6-8-11(10)16-13/h10-11H,3-9H2,1-2H3,(H2,14,15,16)/t10-,11+
InChIKeyZHZRULLNMPNTDC-PHIMTYICSA-N
XLogP0.71
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide?
The IUPAC name of 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide (CID 164529462) is 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide is CCN(CC)C(=O)CNC1=N[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide?
The InChIKey is ZHZRULLNMPNTDC-PHIMTYICSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-17(4-2)12(18)9-14-13-15-10-7-5-6-8-11(10)16-13/h10-11H,3-9H2,1-2H3,(H2,14,15,16)/t10-,11+.
What are the key properties of 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide?
2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide has a molecular weight of 252.36 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]amino]-N,N-diethylacetamide is sourced from PubChem (CID 164529462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).