N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine

C30H36N4OS — CID 139607184

IUPACN-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
SMILESCc1ccc(CN(CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)C2CCCCC2)cc1
InChIInChI=1S/C30H36N4OS/c1-22-12-14-24(15-13-22)20-34(25-8-4-3-5-9-25)18-19-35-29-16-17-31-28(23(29)2)21-36-30-32-26-10-6-7-11-27(26)33-30/h6-7,10-17,25H,3-5,8-9,18-21H2,1-2H3,(H,32,33)
InChIKeyMPPKKGKXQVUDCW-UHFFFAOYSA-N
MW500.71 g/mol
LogP7.08
Rot. Bonds10

About N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine

N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine (PubChem CID 139607184) has the molecular formula C30H36N4OS and a molecular weight of 500.71 g/mol. Its IUPAC name is N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
PubChem CID139607184
Molecular FormulaC30H36N4OS
Molecular Weight500.71 g/mol
Exact Mass500.26
IUPAC NameN-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine
SMILESCc1ccc(CN(CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)C2CCCCC2)cc1
InChIInChI=1S/C30H36N4OS/c1-22-12-14-24(15-13-22)20-34(25-8-4-3-5-9-25)18-19-35-29-16-17-31-28(23(29)2)21-36-30-32-26-10-6-7-11-27(26)33-30/h6-7,10-17,25H,3-5,8-9,18-21H2,1-2H3,(H,32,33)
InChIKeyMPPKKGKXQVUDCW-UHFFFAOYSA-N
XLogP7.08
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
The IUPAC name of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine (CID 139607184) is N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine is Cc1ccc(CN(CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)C2CCCCC2)cc1.
What is the InChIKey of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
The InChIKey is MPPKKGKXQVUDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4OS/c1-22-12-14-24(15-13-22)20-34(25-8-4-3-5-9-25)18-19-35-29-16-17-31-28(23(29)2)21-36-30-32-26-10-6-7-11-27(26)33-30/h6-7,10-17,25H,3-5,8-9,18-21H2,1-2H3,(H,32,33).
What are the key properties of N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine?
N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine has a molecular weight of 500.71 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 139607184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).