1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C24H45N5O — CID 140812935

IUPAC1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2CNC3CCC(C4CCC(CNCCN)CC4)CC32)CC1
InChIInChI=1S/C24H45N5O/c1-18(30)28-12-8-20(9-13-28)16-29-17-27-23-7-6-22(14-24(23)29)21-4-2-19(3-5-21)15-26-11-10-25/h19-24,26-27H,2-17,25H2,1H3
InChIKeyUGGWJAKKLZGPSF-UHFFFAOYSA-N
MW419.66 g/mol
LogP2.00
Rot. Bonds7

About 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 140812935) has the molecular formula C24H45N5O and a molecular weight of 419.66 g/mol. Its IUPAC name is 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID140812935
Molecular FormulaC24H45N5O
Molecular Weight419.66 g/mol
Exact Mass419.36
IUPAC Name1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CN2CNC3CCC(C4CCC(CNCCN)CC4)CC32)CC1
InChIInChI=1S/C24H45N5O/c1-18(30)28-12-8-20(9-13-28)16-29-17-27-23-7-6-22(14-24(23)29)21-4-2-19(3-5-21)15-26-11-10-25/h19-24,26-27H,2-17,25H2,1H3
InChIKeyUGGWJAKKLZGPSF-UHFFFAOYSA-N
XLogP2.00
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 140812935) is 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CN2CNC3CCC(C4CCC(CNCCN)CC4)CC32)CC1.
What is the InChIKey of 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is UGGWJAKKLZGPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N5O/c1-18(30)28-12-8-20(9-13-28)16-29-17-27-23-7-6-22(14-24(23)29)21-4-2-19(3-5-21)15-26-11-10-25/h19-24,26-27H,2-17,25H2,1H3.
What are the key properties of 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 419.66 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydrobenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 140812935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).