N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C21H27ClN2O2 — CID 142439547

IUPACN'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(Oc2ccc(Cl)c(C(C)C)c2)cc1C
InChIInChI=1S/C21H27ClN2O2/c1-7-24(5)13-23-19-12-20(25-6)21(10-15(19)4)26-16-8-9-18(22)17(11-16)14(2)3/h8-14H,7H2,1-6H3/b23-13+
InChIKeyLOOJIOLNCLHMQI-YDZHTSKRSA-N
MW374.91 g/mol
LogP6.18
Rot. Bonds7

About N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 142439547) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID142439547
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC NameN'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(Oc2ccc(Cl)c(C(C)C)c2)cc1C
InChIInChI=1S/C21H27ClN2O2/c1-7-24(5)13-23-19-12-20(25-6)21(10-15(19)4)26-16-8-9-18(22)17(11-16)14(2)3/h8-14H,7H2,1-6H3/b23-13+
InChIKeyLOOJIOLNCLHMQI-YDZHTSKRSA-N
XLogP6.18
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 56.18
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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Related Compounds

N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135346369
N'-[4-[4-chloro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 90358578
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-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 68589913
N'-[4-[4-(4-tert-butylphenyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 68595820
N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 68598189
N-ethyl-N'-[4-(2-hydroxy-4-methylpentan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
CID 147037586
N'-[5-(difluoromethyl)-4-[3-(2-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 69048408
N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
CID 68588568
N'-[4-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 67080773
N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322849
N'-(2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide
CID 66796149

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 142439547) is N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(Oc2ccc(Cl)c(C(C)C)c2)cc1C.
What is the InChIKey of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is LOOJIOLNCLHMQI-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-7-24(5)13-23-19-12-20(25-6)21(10-15(19)4)26-16-8-9-18(22)17(11-16)14(2)3/h8-14H,7H2,1-6H3/b23-13+.
What are the key properties of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 374.91 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 142439547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).