[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C17H20N2O3S — CID 9008830

IUPAC[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N2O3S/c1-12-8-9-23-16(12)17(21)22-11-15(20)18-10-13-4-6-14(7-5-13)19(2)3/h4-9H,10-11H2,1-3H3,(H,18,20)
InChIKeyKPELUUTUUKZWTG-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.60
Rot. Bonds6

About [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 9008830) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID9008830
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H20N2O3S/c1-12-8-9-23-16(12)17(21)22-11-15(20)18-10-13-4-6-14(7-5-13)19(2)3/h4-9H,10-11H2,1-3H3,(H,18,20)
InChIKeyKPELUUTUUKZWTG-UHFFFAOYSA-N
XLogP2.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 71820606
[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229662
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 3-methylthiophene-2-carboxylate
CID 50929627
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502549
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9200040
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9081034
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 9009322
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200563
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835067

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 9008830) is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is KPELUUTUUKZWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-8-9-23-16(12)17(21)22-11-15(20)18-10-13-4-6-14(7-5-13)19(2)3/h4-9H,10-11H2,1-3H3,(H,18,20).
What are the key properties of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.60, 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]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 9008830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).