N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide

C26H31N3O2S — CID 42817485

IUPACN-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)Cc2cccs2)C(C)c2ccccc2)c1
InChIInChI=1S/C26H31N3O2S/c1-5-25(30)27-22-13-14-24(28(3)4)21(16-22)18-29(19(2)20-10-7-6-8-11-20)26(31)17-23-12-9-15-32-23/h6-16,19H,5,17-18H2,1-4H3,(H,27,30)
InChIKeyIMAKFWRWQBGHRO-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.50
Rot. Bonds9

About N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide

N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide (PubChem CID 42817485) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide
PubChem CID42817485
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)Cc2cccs2)C(C)c2ccccc2)c1
InChIInChI=1S/C26H31N3O2S/c1-5-25(30)27-22-13-14-24(28(3)4)21(16-22)18-29(19(2)20-10-7-6-8-11-20)26(31)17-23-12-9-15-32-23/h6-16,19H,5,17-18H2,1-4H3,(H,27,30)
InChIKeyIMAKFWRWQBGHRO-UHFFFAOYSA-N
XLogP5.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)-3-[[[(1R)-1-phenylethyl]-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 93129397
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide
CID 98442002
N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93128295
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
N-[3-[[acetyl(butan-2-yl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 24711965
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-propyl-2-thiophen-2-ylacetamide
CID 42816724
2-chloro-N-[[2-(dimethylamino)-5-(3-methylbutanoylamino)phenyl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93128314
N-[[2-(dimethylamino)-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 93019429
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446
N-[3-[[benzyl(propan-2-ylcarbamoyl)amino]methyl]-4-(dimethylamino)phenyl]propanamide
CID 83283392

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide (CID 42817485) is N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide is CCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)Cc2cccs2)C(C)c2ccccc2)c1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide?
The InChIKey is IMAKFWRWQBGHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-5-25(30)27-22-13-14-24(28(3)4)21(16-22)18-29(19(2)20-10-7-6-8-11-20)26(31)17-23-12-9-15-32-23/h6-16,19H,5,17-18H2,1-4H3,(H,27,30).
What are the key properties of N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide?
N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide has a molecular weight of 449.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[1-phenylethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl]propanamide is sourced from PubChem (CID 42817485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).