N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine

C22H33N3O4S — CID 25285935

IUPACN-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine
SMILESCC(C)Cn1c(CN(C)CCOc2ccccc2)cnc1S(=O)(=O)C[C@@H]1CCCO1
InChIInChI=1S/C22H33N3O4S/c1-18(2)15-25-19(16-24(3)11-13-29-20-8-5-4-6-9-20)14-23-22(25)30(26,27)17-21-10-7-12-28-21/h4-6,8-9,14,18,21H,7,10-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyLVCJDICRTYORJC-NRFANRHFSA-N
MW435.59 g/mol
LogP3.00
Rot. Bonds11

About N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine

N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine (PubChem CID 25285935) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine
PubChem CID25285935
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC NameN-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine
SMILESCC(C)Cn1c(CN(C)CCOc2ccccc2)cnc1S(=O)(=O)C[C@@H]1CCCO1
InChIInChI=1S/C22H33N3O4S/c1-18(2)15-25-19(16-24(3)11-13-29-20-8-5-4-6-9-20)14-23-22(25)30(26,27)17-21-10-7-12-28-21/h4-6,8-9,14,18,21H,7,10-13,15-17H2,1-3H3/t21-/m0/s1
InChIKeyLVCJDICRTYORJC-NRFANRHFSA-N
XLogP3.00
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
CID 26413119
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 45230790
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]ethanamine
CID 45225373
N-methyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]cyclohexanamine
CID 45247263
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 45189774
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98290692
4-methoxy-1-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]piperidine
CID 45244329
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93148170
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93148132
3-fluoro-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824348
1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
CID 93148242

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine?
The IUPAC name of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine (CID 25285935) is N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine?
The canonical SMILES for N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine is CC(C)Cn1c(CN(C)CCOc2ccccc2)cnc1S(=O)(=O)C[C@@H]1CCCO1.
What is the InChIKey of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine?
The InChIKey is LVCJDICRTYORJC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-18(2)15-25-19(16-24(3)11-13-29-20-8-5-4-6-9-20)14-23-22(25)30(26,27)17-21-10-7-12-28-21/h4-6,8-9,14,18,21H,7,10-13,15-17H2,1-3H3/t21-/m0/s1.
What are the key properties of N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine?
N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine has a molecular weight of 435.59 g/mol, XLogP of 3.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-methylpropyl)-2-[[(2S)-oxolan-2-yl]methylsulfonyl]imidazol-4-yl]methyl]-2-phenoxyethanamine is sourced from PubChem (CID 25285935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).