[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate

C22H27ClN2O4 — CID 43032860

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27ClN2O4/c1-15-12-18(23)8-11-20(15)29-16(2)22(27)28-14-21(26)25(5)13-17-6-9-19(10-7-17)24(3)4/h6-12,16H,13-14H2,1-5H3
InChIKeyCCIWXPQWABYIQF-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.68
Rot. Bonds8

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate (PubChem CID 43032860) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
PubChem CID43032860
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
SMILESCc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27ClN2O4/c1-15-12-18(23)8-11-20(15)29-16(2)22(27)28-14-21(26)25(5)13-17-6-9-19(10-7-17)24(3)4/h6-12,16H,13-14H2,1-5H3
InChIKeyCCIWXPQWABYIQF-UHFFFAOYSA-N
XLogP3.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 55401174
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286288
2-(4-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 78801070
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42967374
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79291324
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965
4-[[2-(4-chloro-2-methylphenoxy)propanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56511419
2-(4-chloro-2-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4198833
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 42966407
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate (CID 43032860) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate is Cc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
The InChIKey is CCIWXPQWABYIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-15-12-18(23)8-11-20(15)29-16(2)22(27)28-14-21(26)25(5)13-17-6-9-19(10-7-17)24(3)4/h6-12,16H,13-14H2,1-5H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate has a molecular weight of 418.92 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate is sourced from PubChem (CID 43032860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).