[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C19H21ClN2O4 — CID 9286288

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C19H21ClN2O4/c1-21(2)15-7-4-13(5-8-15)11-22(3)18(24)12-26-19(25)16-10-14(20)6-9-17(16)23/h4-10,23H,11-12H2,1-3H3
InChIKeyCQSJOSOUHDWDTG-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.93
Rot. Bonds6

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 9286288) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID9286288
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C19H21ClN2O4/c1-21(2)15-7-4-13(5-8-15)11-22(3)18(24)12-26-19(25)16-10-14(20)6-9-17(16)23/h4-10,23H,11-12H2,1-3H3
InChIKeyCQSJOSOUHDWDTG-UHFFFAOYSA-N
XLogP2.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18080617
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
2-(4-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 78801070
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771822
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286296
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18201249
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 43032860
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11924478

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 9286288) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is CQSJOSOUHDWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-21(2)15-7-4-13(5-8-15)11-22(3)18(24)12-26-19(25)16-10-14(20)6-9-17(16)23/h4-10,23H,11-12H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 376.84 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 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] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 9286288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).