N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine

C21H31N3O2S — CID 42452914

IUPACN-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
SMILESCCCCn1c(CN(Cc2ccccc2)CC2CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C21H31N3O2S/c1-3-5-13-24-20(14-22-21(24)27(25,26)4-2)17-23(16-19-11-12-19)15-18-9-7-6-8-10-18/h6-10,14,19H,3-5,11-13,15-17H2,1-2H3
InChIKeyZEKHGOLCSMNYCS-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.89
Rot. Bonds11

About N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine

N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine (PubChem CID 42452914) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
PubChem CID42452914
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine
SMILESCCCCn1c(CN(Cc2ccccc2)CC2CC2)cnc1S(=O)(=O)CC
InChIInChI=1S/C21H31N3O2S/c1-3-5-13-24-20(14-22-21(24)27(25,26)4-2)17-23(16-19-11-12-19)15-18-9-7-6-8-10-18/h6-10,14,19H,3-5,11-13,15-17H2,1-2H3
InChIKeyZEKHGOLCSMNYCS-UHFFFAOYSA-N
XLogP3.89
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)methyl]amino]ethanol
CID 42289412
N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
CID 29023100
N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 25286988
N-benzyl-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 69301657
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
N-ethyl-N-[[2-ethylsulfonyl-3-(2-phenylethyl)imidazol-4-yl]methyl]-2-methylprop-2-en-1-amine
CID 42518145
N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine
CID 25286342
2-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 45223103
N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 42196799
1-(3-benzyl-2-ethylsulfonylimidazol-4-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 56707479
1-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-3-(methoxymethyl)piperidine
CID 45205196
N-[[2-ethylsulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 45244584

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine?
The IUPAC name of N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine (CID 42452914) is N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine.
What is the SMILES notation for N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine?
The canonical SMILES for N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine is CCCCn1c(CN(Cc2ccccc2)CC2CC2)cnc1S(=O)(=O)CC.
What is the InChIKey of N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine?
The InChIKey is ZEKHGOLCSMNYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-3-5-13-24-20(14-22-21(24)27(25,26)4-2)17-23(16-19-11-12-19)15-18-9-7-6-8-10-18/h6-10,14,19H,3-5,11-13,15-17H2,1-2H3.
What are the key properties of N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine?
N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine has a molecular weight of 389.57 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]-1-cyclopropylmethanamine is sourced from PubChem (CID 42452914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).