N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

C19H27Cl2N3S — CID 71494078

IUPACN'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C3CC3)cs2)cc1C.Cl.Cl
InChIInChI=1S/C19H25N3S.2ClH/c1-5-22(4)12-20-17-9-13(2)16(8-14(17)3)10-19-21-18(11-23-19)15-6-7-15;;/h8-9,11-12,15H,5-7,10H2,1-4H3;2*1H/b20-12+;;
InChIKeyHHPCIUMZPALXCZ-FPIMHUBQSA-N
MW400.42 g/mol
LogP5.68
Rot. Bonds6

About N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 71494078) has the molecular formula C19H27Cl2N3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
PubChem CID71494078
Molecular FormulaC19H27Cl2N3S
Molecular Weight400.42 g/mol
Exact Mass399.13
IUPAC NameN'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C3CC3)cs2)cc1C.Cl.Cl
InChIInChI=1S/C19H25N3S.2ClH/c1-5-22(4)12-20-17-9-13(2)16(8-14(17)3)10-19-21-18(11-23-19)15-6-7-15;;/h8-9,11-12,15H,5-7,10H2,1-4H3;2*1H/b20-12+;;
InChIKeyHHPCIUMZPALXCZ-FPIMHUBQSA-N
XLogP5.68
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The IUPAC name of N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 71494078) is N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.
What is the SMILES notation for N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The canonical SMILES for N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(C3CC3)cs2)cc1C.Cl.Cl.
What is the InChIKey of N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The InChIKey is HHPCIUMZPALXCZ-FPIMHUBQSA-N. The full InChI is InChI=1S/C19H25N3S.2ClH/c1-5-22(4)12-20-17-9-13(2)16(8-14(17)3)10-19-21-18(11-23-19)15-6-7-15;;/h8-9,11-12,15H,5-7,10H2,1-4H3;2*1H/b20-12+;;.
What are the key properties of N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 400.42 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 71494078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).