N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

C24H31N3O — CID 134248687

IUPACN-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccc4nc[nH]c4c3)C2)c1
InChIInChI=1S/C24H31N3O/c1-17-5-3-7-21(11-17)28-22-8-4-6-20(13-22)18(2)14-25-15-19-9-10-23-24(12-19)27-16-26-23/h3,5,7,9-12,16,18,20,22,25H,4,6,8,13-15H2,1-2H3,(H,26,27)/t18?,20-,22+/m0/s1
InChIKeyFLASJVMYGIYZIC-DMYVWATESA-N
MW377.53 g/mol
LogP5.23
Rot. Bonds7

About N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (PubChem CID 134248687) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
PubChem CID134248687
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC NameN-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccc4nc[nH]c4c3)C2)c1
InChIInChI=1S/C24H31N3O/c1-17-5-3-7-21(11-17)28-22-8-4-6-20(13-22)18(2)14-25-15-19-9-10-23-24(12-19)27-16-26-23/h3,5,7,9-12,16,18,20,22,25H,4,6,8,13-15H2,1-2H3,(H,26,27)/t18?,20-,22+/m0/s1
InChIKeyFLASJVMYGIYZIC-DMYVWATESA-N
XLogP5.23
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine 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

N-[2-[3-[3-[3-[1-(3H-benzimidazol-5-ylmethylamino)propan-2-yl]cyclohexyl]oxy-5-methylphenyl]-5-(3-methylphenoxy)cyclohexyl]propyl]pyridine-4-carboxamide
CID 134260624
N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248722
N-[(3-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248679
2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 134248673
2-[[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 134248685
2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 134259560
N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248693
N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248694
N-[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134259557
N-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134248703
4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium
CID 158541404
bis(N-methyl-2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine);3-[[methyl-[2-[3-(3-methylphenoxy)cyclohexyl]propyl]amino]methyl]phenol;2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine;2-[[2-[3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 159181687

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (CID 134248687) is N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.
What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccc4nc[nH]c4c3)C2)c1.
What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The InChIKey is FLASJVMYGIYZIC-DMYVWATESA-N. The full InChI is InChI=1S/C24H31N3O/c1-17-5-3-7-21(11-17)28-22-8-4-6-20(13-22)18(2)14-25-15-19-9-10-23-24(12-19)27-16-26-23/h3,5,7,9-12,16,18,20,22,25H,4,6,8,13-15H2,1-2H3,(H,26,27)/t18?,20-,22+/m0/s1.
What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine has a molecular weight of 377.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is sourced from PubChem (CID 134248687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).