N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide

C21H29N3O3S — CID 42816724

IUPACN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide
SMILESCCCN(Cc1cc(NC(=O)COC)ccc1N(C)C)C(=O)Cc1cccs1
InChIInChI=1S/C21H29N3O3S/c1-5-10-24(21(26)13-18-7-6-11-28-18)14-16-12-17(22-20(25)15-27-4)8-9-19(16)23(2)3/h6-9,11-12H,5,10,13-15H2,1-4H3,(H,22,25)
InChIKeyHVUNCOQKNOVOGH-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.38
Rot. Bonds10

About N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide

N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide (PubChem CID 42816724) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide
PubChem CID42816724
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide
SMILESCCCN(Cc1cc(NC(=O)COC)ccc1N(C)C)C(=O)Cc1cccs1
InChIInChI=1S/C21H29N3O3S/c1-5-10-24(21(26)13-18-7-6-11-28-18)14-16-12-17(22-20(25)15-27-4)8-9-19(16)23(2)3/h6-9,11-12H,5,10,13-15H2,1-4H3,(H,22,25)
InChIKeyHVUNCOQKNOVOGH-UHFFFAOYSA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-propylpropanamide
CID 42816419
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)propanamide
CID 42816831
N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide
CID 42817485
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methyl-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 93128606
N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 46137705
2-chloro-5-[(2-methoxyacetyl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 71859307
(2R)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbutanamide
CID 93128807
N-[4-(2-methoxyethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 47183041
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799163
(2S)-N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-[(2S)-3-methylbutan-2-yl]-2-phenylbutanamide
CID 93129438
N-[3-(methoxymethyl)phenyl]-2-thiophen-2-ylacetamide
CID 33287828
N-[3-chloro-4-(dimethylamino)phenyl]-N',N'-dipropylpentanediamide
CID 56540193

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide (CID 42816724) is N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide is CCCN(Cc1cc(NC(=O)COC)ccc1N(C)C)C(=O)Cc1cccs1.
What is the InChIKey of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide?
The InChIKey is HVUNCOQKNOVOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-10-24(21(26)13-18-7-6-11-28-18)14-16-12-17(22-20(25)15-27-4)8-9-19(16)23(2)3/h6-9,11-12H,5,10,13-15H2,1-4H3,(H,22,25).
What are the key properties of N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide?
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide has a molecular weight of 403.55 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 42816724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).