N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C21H37N5O2S — CID 42196799

IUPACN-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCCCn1c(CN(CC)Cc2cnn(C)c2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C21H37N5O2S/c1-6-8-11-26-20(17-25(7-2)16-19-13-23-24(5)15-19)14-22-21(26)29(27,28)12-9-10-18(3)4/h13-15,18H,6-12,16-17H2,1-5H3
InChIKeyPLTOJHXFTFALQO-UHFFFAOYSA-N
MW423.63 g/mol
LogP3.65
Rot. Bonds13

About N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 42196799) has the molecular formula C21H37N5O2S and a molecular weight of 423.63 g/mol. Its IUPAC name is N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID42196799
Molecular FormulaC21H37N5O2S
Molecular Weight423.63 g/mol
Exact Mass423.27
IUPAC NameN-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCCCn1c(CN(CC)Cc2cnn(C)c2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C21H37N5O2S/c1-6-8-11-26-20(17-25(7-2)16-19-13-23-24(5)15-19)14-22-21(26)29(27,28)12-9-10-18(3)4/h13-15,18H,6-12,16-17H2,1-5H3
InChIKeyPLTOJHXFTFALQO-UHFFFAOYSA-N
XLogP3.65
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-methylethanamine
CID 25273955
N-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 25286799
N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 45213758
N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 25286988
2-[ethyl-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]amino]ethanol
CID 25274699
N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
CID 42452914
1-(3-benzyl-2-ethylsulfonylimidazol-4-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 56707479
N'-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 62126875
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 29026509
N-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 42288875
(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42196966
N-ethyl-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-2-methylprop-2-en-1-amine
CID 42518145

Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 42196799) is N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CCCCn1c(CN(CC)Cc2cnn(C)c2)cnc1S(=O)(=O)CCCC(C)C.
What is the InChIKey of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is PLTOJHXFTFALQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2S/c1-6-8-11-26-20(17-25(7-2)16-19-13-23-24(5)15-19)14-22-21(26)29(27,28)12-9-10-18(3)4/h13-15,18H,6-12,16-17H2,1-5H3.
What are the key properties of N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 423.63 g/mol, XLogP of 3.65, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 42196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).