(3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C21H31N3O — CID 135093357

IUPAC(3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCCCn1c(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)nc2ccccc21
InChIInChI=1S/C21H31N3O/c1-3-4-9-24-20-8-6-5-7-19(20)22-21(24)14-23(2)17-10-15-12-18(25)13-16(15)11-17/h5-8,15-18,25H,3-4,9-14H2,1-2H3/t15-,16+,17?,18?
InChIKeyGUKKXNWEVYVGQP-OQSMONGASA-N
MW341.50 g/mol
LogP3.82
Rot. Bonds6

About (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 135093357) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID135093357
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCCCCn1c(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)nc2ccccc21
InChIInChI=1S/C21H31N3O/c1-3-4-9-24-20-8-6-5-7-19(20)22-21(24)14-23(2)17-10-15-12-18(25)13-16(15)11-17/h5-8,15-18,25H,3-4,9-14H2,1-2H3/t15-,16+,17?,18?
InChIKeyGUKKXNWEVYVGQP-OQSMONGASA-N
XLogP3.82
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
3-[2-[(dipropylamino)methyl]benzimidazol-1-yl]propan-1-ol
CID 82311798
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
1-butyl-2-(2-methylpropyl)benzimidazole
CID 4004972
N-methyl-N-[(1-pentylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide
CID 16966831
N-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965703
N-[(1-heptylbenzimidazol-2-yl)methyl]-N-methylpyridine-4-carboxamide
CID 16965699
3-(2-butylbenzimidazol-1-yl)propan-1-ol
CID 82149501
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
N-methyl-N-[(1-octadecylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide
CID 16966840

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 135093357) is (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CCCCn1c(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)nc2ccccc21.
What is the InChIKey of (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is GUKKXNWEVYVGQP-OQSMONGASA-N. The full InChI is InChI=1S/C21H31N3O/c1-3-4-9-24-20-8-6-5-7-19(20)22-21(24)14-23(2)17-10-15-12-18(25)13-16(15)11-17/h5-8,15-18,25H,3-4,9-14H2,1-2H3/t15-,16+,17?,18?.
What are the key properties of (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 341.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(1-butylbenzimidazol-2-yl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 135093357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).