methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate

C19H31N3O4S — CID 42096798

IUPACmethyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1
InChIInChI=1S/C19H31N3O4S/c1-21(13-18(23)26-2)12-17-10-20-19(27(24,25)14-16-8-9-16)22(17)11-15-6-4-3-5-7-15/h10,15-16H,3-9,11-14H2,1-2H3
InChIKeyCDYCIIMXEQBCMM-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.25
Rot. Bonds9

About methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate

methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate (PubChem CID 42096798) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate
PubChem CID42096798
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Namemethyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1
InChIInChI=1S/C19H31N3O4S/c1-21(13-18(23)26-2)12-17-10-20-19(27(24,25)14-16-8-9-16)22(17)11-15-6-4-3-5-7-15/h10,15-16H,3-9,11-14H2,1-2H3
InChIKeyCDYCIIMXEQBCMM-UHFFFAOYSA-N
XLogP2.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate with MolForge

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Related Compounds

N-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 30852124
2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-propan-2-ylamino]ethanol
CID 42529038
2-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl-methylamino]ethanol
CID 42596697
methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
CID 45247932
1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-4-methoxypiperidine
CID 42513120
1-[4-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 28733847
1-[1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-3-yl]ethanone
CID 45197091
1-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one
CID 29185269
1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 28922408
N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine
CID 25286342
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate (CID 42096798) is methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1.
What is the InChIKey of methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate?
The InChIKey is CDYCIIMXEQBCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-21(13-18(23)26-2)12-17-10-20-19(27(24,25)14-16-8-9-16)22(17)11-15-6-4-3-5-7-15/h10,15-16H,3-9,11-14H2,1-2H3.
What are the key properties of methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate?
methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate has a molecular weight of 397.54 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate is sourced from PubChem (CID 42096798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).