N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine

C18H30N4O4S — CID 29149526

IUPACN-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine
SMILESCOCCn1c(CN(C)Cc2cc(C)no2)cnc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C18H30N4O4S/c1-14(2)6-9-27(23,24)18-19-11-16(22(18)7-8-25-5)12-21(4)13-17-10-15(3)20-26-17/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyBXWYQTXZMDPAIK-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.28
Rot. Bonds11

About N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine

N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine (PubChem CID 29149526) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine
PubChem CID29149526
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC NameN-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine
SMILESCOCCn1c(CN(C)Cc2cc(C)no2)cnc1S(=O)(=O)CCC(C)C
InChIInChI=1S/C18H30N4O4S/c1-14(2)6-9-27(23,24)18-19-11-16(22(18)7-8-25-5)12-21(4)13-17-10-15(3)20-26-17/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyBXWYQTXZMDPAIK-UHFFFAOYSA-N
XLogP2.28
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 28956353
2-[ethyl-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]amino]ethanol
CID 25274699
N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-N-methylethanamine
CID 25273955
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-3-ylmethanamine
CID 42290723
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-4-yl)ethanamine
CID 42513639
N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-quinolin-4-ylmethanamine
CID 42596202
(1R)-N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 42519769
N-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 45213758
N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 45245542
(1S)-N-[[2-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 26391825
N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-pyridin-2-ylethanamine
CID 45210028
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine
CID 42097401

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine?
The IUPAC name of N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine (CID 29149526) is N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine.
What is the SMILES notation for N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine?
The canonical SMILES for N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine is COCCn1c(CN(C)Cc2cc(C)no2)cnc1S(=O)(=O)CCC(C)C.
What is the InChIKey of N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine?
The InChIKey is BXWYQTXZMDPAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-14(2)6-9-27(23,24)18-19-11-16(22(18)7-8-25-5)12-21(4)13-17-10-15(3)20-26-17/h10-11,14H,6-9,12-13H2,1-5H3.
What are the key properties of N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine?
N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine has a molecular weight of 398.53 g/mol, XLogP of 2.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxyethyl)-2-(3-methylbutylsulfonyl)imidazol-4-yl]methyl]-N-methyl-1-(3-methyl-1,2-oxazol-5-yl)methanamine is sourced from PubChem (CID 29149526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).