1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine

C20H33N5O2S — CID 42287233

IUPAC1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine
SMILESCCCCn1c(CN(C)Cc2ncc(C)[nH]2)cnc1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C20H33N5O2S/c1-4-5-11-25-17(14-24(3)15-19-21-12-16(2)23-19)13-22-20(25)28(26,27)18-9-7-6-8-10-18/h12-13,18H,4-11,14-15H2,1-3H3,(H,21,23)
InChIKeyAPVNVMONXWKYTE-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.45
Rot. Bonds9

About 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine

1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine (PubChem CID 42287233) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine
PubChem CID42287233
Molecular FormulaC20H33N5O2S
Molecular Weight407.58 g/mol
Exact Mass407.24
IUPAC Name1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine
SMILESCCCCn1c(CN(C)Cc2ncc(C)[nH]2)cnc1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C20H33N5O2S/c1-4-5-11-25-17(14-24(3)15-19-21-12-16(2)23-19)13-22-20(25)28(26,27)18-9-7-6-8-10-18/h12-13,18H,4-11,14-15H2,1-3H3,(H,21,23)
InChIKeyAPVNVMONXWKYTE-UHFFFAOYSA-N
XLogP3.45
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine (CID 42287233) is 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine is CCCCn1c(CN(C)Cc2ncc(C)[nH]2)cnc1S(=O)(=O)C1CCCCC1.
What is the InChIKey of 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine?
The InChIKey is APVNVMONXWKYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-4-5-11-25-17(14-24(3)15-19-21-12-16(2)23-19)13-22-20(25)28(26,27)18-9-7-6-8-10-18/h12-13,18H,4-11,14-15H2,1-3H3,(H,21,23).
What are the key properties of 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine?
1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine has a molecular weight of 407.58 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 42287233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).