N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C23H33ClN4OS — CID 170212440

IUPACN'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(OC(SN(C)Cc2ccc(Cl)cc2)N(C)C)cc1C
InChIInChI=1S/C23H33ClN4OS/c1-8-27(6)16-25-21-13-18(3)22(14-17(21)2)29-23(26(4)5)30-28(7)15-19-9-11-20(24)12-10-19/h9-14,16,23H,8,15H2,1-7H3/b25-16+
InChIKeyUUSRODHSLANHEM-PCLIKHOPSA-N
MW449.06 g/mol
LogP5.57
Rot. Bonds10

About N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 170212440) has the molecular formula C23H33ClN4OS and a molecular weight of 449.06 g/mol. Its IUPAC name is N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID170212440
Molecular FormulaC23H33ClN4OS
Molecular Weight449.06 g/mol
Exact Mass448.21
IUPAC NameN'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(OC(SN(C)Cc2ccc(Cl)cc2)N(C)C)cc1C
InChIInChI=1S/C23H33ClN4OS/c1-8-27(6)16-25-21-13-18(3)22(14-17(21)2)29-23(26(4)5)30-28(7)15-19-9-11-20(24)12-10-19/h9-14,16,23H,8,15H2,1-7H3/b25-16+
InChIKeyUUSRODHSLANHEM-PCLIKHOPSA-N
XLogP5.57
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.06
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 58214396
N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 67080773
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-ethyl-N'-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 158692390
N'-[4-[4-chloro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 90358578
N'-[4-(4-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197850
N-ethyl-N'-[4-[3-(2-hydroxyethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69040886
N'-[4-[4-(4-tert-butylphenyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 68595820
N'-[4-[(3-chlorophenyl)methylamino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 151932183
N'-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71250695
N'-[4-[[4-cyano-3-(2,4-dichlorophenyl)-1,2-thiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66690168
N'-[4-[(2,4-dichlorophenyl)methylamino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146380949
N'-[4-(3-chloro-2-methoxyiminopropoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 173109798

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 170212440) is N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(OC(SN(C)Cc2ccc(Cl)cc2)N(C)C)cc1C.
What is the InChIKey of N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is UUSRODHSLANHEM-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H33ClN4OS/c1-8-27(6)16-25-21-13-18(3)22(14-17(21)2)29-23(26(4)5)30-28(7)15-19-9-11-20(24)12-10-19/h9-14,16,23H,8,15H2,1-7H3/b25-16+.
What are the key properties of N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 449.06 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 170212440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).