N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine

C22H33N3O2S — CID 29023100

IUPACN-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
SMILESCCCCn1c(CN(C)CCc2ccccc2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C22H33N3O2S/c1-3-4-14-25-21(17-24(2)15-13-19-9-6-5-7-10-19)16-23-22(25)28(26,27)18-20-11-8-12-20/h5-7,9-10,16,20H,3-4,8,11-15,17-18H2,1-2H3
InChIKeyNCRIAAYHYOMDNF-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.93
Rot. Bonds11

About N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine

N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine (PubChem CID 29023100) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine.

Molecular Properties

Compound NameN-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
PubChem CID29023100
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
SMILESCCCCn1c(CN(C)CCc2ccccc2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C22H33N3O2S/c1-3-4-14-25-21(17-24(2)15-13-19-9-6-5-7-10-19)16-23-22(25)28(26,27)18-20-11-8-12-20/h5-7,9-10,16,20H,3-4,8,11-15,17-18H2,1-2H3
InChIKeyNCRIAAYHYOMDNF-UHFFFAOYSA-N
XLogP3.93
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 26399798
1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-4-methylpiperazine
CID 29087003
N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
CID 42452914
(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42196966
N-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 30852124
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 51635946
2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 45223103
1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-2-methylpiperidine
CID 45202844
2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]ethanol
CID 42596697
2-[benzyl-[(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)methyl]amino]ethanol
CID 42289412
1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196

Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The IUPAC name of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine (CID 29023100) is N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine.
What is the SMILES notation for N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The canonical SMILES for N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine is CCCCn1c(CN(C)CCc2ccccc2)cnc1S(=O)(=O)CC1CCC1.
What is the InChIKey of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The InChIKey is NCRIAAYHYOMDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-3-4-14-25-21(17-24(2)15-13-19-9-6-5-7-10-19)16-23-22(25)28(26,27)18-20-11-8-12-20/h5-7,9-10,16,20H,3-4,8,11-15,17-18H2,1-2H3.
What are the key properties of N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine has a molecular weight of 403.59 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine is sourced from PubChem (CID 29023100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).