N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine

C29H34N4OS — CID 67569642

IUPACN-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine
SMILESCSn1c(-c2nccc(OCCN(Cc3ccccc3)C3CCCCC3)c2C)nc2ccccc21
InChIInChI=1S/C29H34N4OS/c1-22-27(17-18-30-28(22)29-31-25-15-9-10-16-26(25)33(29)35-2)34-20-19-32(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23/h3,5-6,9-12,15-18,24H,4,7-8,13-14,19-21H2,1-2H3
InChIKeyYKBYQUPHYXBWQK-UHFFFAOYSA-N
MW486.69 g/mol
LogP6.75
Rot. Bonds9

About N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine

N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine (PubChem CID 67569642) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine
PubChem CID67569642
Molecular FormulaC29H34N4OS
Molecular Weight486.69 g/mol
Exact Mass486.25
IUPAC NameN-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine
SMILESCSn1c(-c2nccc(OCCN(Cc3ccccc3)C3CCCCC3)c2C)nc2ccccc21
InChIInChI=1S/C29H34N4OS/c1-22-27(17-18-30-28(22)29-31-25-15-9-10-16-26(25)33(29)35-2)34-20-19-32(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23/h3,5-6,9-12,15-18,24H,4,7-8,13-14,19-21H2,1-2H3
InChIKeyYKBYQUPHYXBWQK-UHFFFAOYSA-N
XLogP6.75
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine?
The IUPAC name of N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine (CID 67569642) is N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine.
What is the SMILES notation for N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine?
The canonical SMILES for N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine is CSn1c(-c2nccc(OCCN(Cc3ccccc3)C3CCCCC3)c2C)nc2ccccc21.
What is the InChIKey of N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine?
The InChIKey is YKBYQUPHYXBWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4OS/c1-22-27(17-18-30-28(22)29-31-25-15-9-10-16-26(25)33(29)35-2)34-20-19-32(24-13-7-4-8-14-24)21-23-11-5-3-6-12-23/h3,5-6,9-12,15-18,24H,4,7-8,13-14,19-21H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine?
N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine has a molecular weight of 486.69 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[3-methyl-2-(1-methylsulfanylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethyl]cyclohexanamine is sourced from PubChem (CID 67569642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).