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

C14H25N3O — CID 164529414

IUPAC3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCC1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C14H25N3O/c1-3-17(4-2)14(18)10-9-13-15-11-7-5-6-8-12(11)16-13/h11-12H,3-10H2,1-2H3,(H,15,16)/t11-,12+
InChIKeyBPMGOEMSEHQDJO-TXEJJXNPSA-N
MW251.37 g/mol
LogP1.95
Rot. Bonds5

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

3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide (PubChem CID 164529414) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide
PubChem CID164529414
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCC1=N[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C14H25N3O/c1-3-17(4-2)14(18)10-9-13-15-11-7-5-6-8-12(11)16-13/h11-12H,3-10H2,1-2H3,(H,15,16)/t11-,12+
InChIKeyBPMGOEMSEHQDJO-TXEJJXNPSA-N
XLogP1.95
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide (CID 164529414) is 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CCC1=N[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide?
The InChIKey is BPMGOEMSEHQDJO-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H25N3O/c1-3-17(4-2)14(18)10-9-13-15-11-7-5-6-8-12(11)16-13/h11-12H,3-10H2,1-2H3,(H,15,16)/t11-,12+.
What are the key properties of 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide?
3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide has a molecular weight of 251.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 164529414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).