N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide

C20H27N3O2S — CID 50958954

IUPACN-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
SMILESCc1ccc(C)c(NC(=O)CC(=O)NCC(c2sccc2C)N(C)C)c1
InChIInChI=1S/C20H27N3O2S/c1-13-6-7-14(2)16(10-13)22-19(25)11-18(24)21-12-17(23(4)5)20-15(3)8-9-26-20/h6-10,17H,11-12H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyIFVQIZPCDAHKIT-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide

N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide (PubChem CID 50958954) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
PubChem CID50958954
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide
SMILESCc1ccc(C)c(NC(=O)CC(=O)NCC(c2sccc2C)N(C)C)c1
InChIInChI=1S/C20H27N3O2S/c1-13-6-7-14(2)16(10-13)22-19(25)11-18(24)21-12-17(23(4)5)20-15(3)8-9-26-20/h6-10,17H,11-12H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyIFVQIZPCDAHKIT-UHFFFAOYSA-N
XLogP3.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoylamino]-4-methylphenyl]acetamide
CID 125157933
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2,5-dimethylphenyl)thiourea
CID 18204254
3-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]urea
CID 125440430
3-(dimethylamino)-3-(3-methylthiophen-2-yl)propanoic acid
CID 64526594
3-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 125436046
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-phenylacetamide
CID 9434199
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
N-[(2S)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 97116216
N-(2-bromophenyl)-N'-(2,5-dimethylphenyl)propanediamide
CID 108953594
1-[(2R)-2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 126433139
N-(2,5-dimethylphenyl)-N'-methyl-N'-phenylpropanediamide
CID 108953156

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide (CID 50958954) is N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide is Cc1ccc(C)c(NC(=O)CC(=O)NCC(c2sccc2C)N(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide?
The InChIKey is IFVQIZPCDAHKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-13-6-7-14(2)16(10-13)22-19(25)11-18(24)21-12-17(23(4)5)20-15(3)8-9-26-20/h6-10,17H,11-12H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide?
N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide has a molecular weight of 373.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N'-(2,5-dimethylphenyl)propanediamide is sourced from PubChem (CID 50958954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).