N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

C20H31Cl2N3OS — CID 90185190

IUPACN'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)C)cs2)cc1C.Cl.Cl
InChIInChI=1S/C20H29N3OS.2ClH/c1-7-23(6)13-21-19-9-15(4)17(8-16(19)5)10-20-22-18(12-25-20)11-24-14(2)3;;/h8-9,12-14H,7,10-11H2,1-6H3;2*1H/b21-13+;;
InChIKeySSVATHRZSYVNAE-ORKRDPRMSA-N
MW432.46 g/mol
LogP5.73
Rot. Bonds8

About N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 90185190) has the molecular formula C20H31Cl2N3OS and a molecular weight of 432.46 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
PubChem CID90185190
Molecular FormulaC20H31Cl2N3OS
Molecular Weight432.46 g/mol
Exact Mass431.16
IUPAC NameN'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)C)cs2)cc1C.Cl.Cl
InChIInChI=1S/C20H29N3OS.2ClH/c1-7-23(6)13-21-19-9-15(4)17(8-16(19)5)10-20-22-18(12-25-20)11-24-14(2)3;;/h8-9,12-14H,7,10-11H2,1-6H3;2*1H/b21-13+;;
InChIKeySSVATHRZSYVNAE-ORKRDPRMSA-N
XLogP5.73
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 90185190) is N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(COC(C)C)cs2)cc1C.Cl.Cl.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The InChIKey is SSVATHRZSYVNAE-ORKRDPRMSA-N. The full InChI is InChI=1S/C20H29N3OS.2ClH/c1-7-23(6)13-21-19-9-15(4)17(8-16(19)5)10-20-22-18(12-25-20)11-24-14(2)3;;/h8-9,12-14H,7,10-11H2,1-6H3;2*1H/b21-13+;;.
What are the key properties of N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 432.46 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[[4-(propan-2-yloxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 90185190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).