(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine

C21H31N3O4S — CID 42510011

IUPAC(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine
SMILESCOCCn1c(CN(C)[C@H](C)c2cccc(OC)c2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C21H31N3O4S/c1-16(18-6-5-7-20(12-18)28-4)23(2)14-19-13-22-21(24(19)10-11-27-3)29(25,26)15-17-8-9-17/h5-7,12-13,16-17H,8-11,14-15H2,1-4H3/t16-/m1/s1
InChIKeyOBXGAQNDUYUJRY-MRXNPFEDSA-N
MW421.56 g/mol
LogP2.91
Rot. Bonds11

About (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine

(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine (PubChem CID 42510011) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine
PubChem CID42510011
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine
SMILESCOCCn1c(CN(C)[C@H](C)c2cccc(OC)c2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C21H31N3O4S/c1-16(18-6-5-7-20(12-18)28-4)23(2)14-19-13-22-21(24(19)10-11-27-3)29(25,26)15-17-8-9-17/h5-7,12-13,16-17H,8-11,14-15H2,1-4H3/t16-/m1/s1
InChIKeyOBXGAQNDUYUJRY-MRXNPFEDSA-N
XLogP2.91
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine with MolForge

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Related Compounds

N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542
(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 28956353
(1S)-N-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42196966
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-4-yl)ethanamine
CID 42513639
1-(3-methoxyphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)ethanamine
CID 71861048
N-[(1-ethylpyrazol-3-yl)methyl]-1-(3-methoxyphenyl)-N-methylethanamine
CID 135099317
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[3-(3-methoxypropyl)-2-methylsulfonylimidazol-4-yl]methyl]-N-methylethanamine
CID 45217338
methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate
CID 42096798
N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine
CID 29149526
6-[[1-(3-methoxyphenyl)ethyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 91762891
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine?
The IUPAC name of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine (CID 42510011) is (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine is COCCn1c(CN(C)[C@H](C)c2cccc(OC)c2)cnc1S(=O)(=O)CC1CC1.
What is the InChIKey of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine?
The InChIKey is OBXGAQNDUYUJRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-16(18-6-5-7-20(12-18)28-4)23(2)14-19-13-22-21(24(19)10-11-27-3)29(25,26)15-17-8-9-17/h5-7,12-13,16-17H,8-11,14-15H2,1-4H3/t16-/m1/s1.
What are the key properties of (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine?
(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine has a molecular weight of 421.56 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 42510011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).