methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate

C20H26N2O3S — CID 55995427

IUPACmethyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CNC(c2cccs2)C(C)(C)C)c1
InChIInChI=1S/C20H26N2O3S/c1-13-8-9-14(19(24)25-5)11-15(13)22-17(23)12-21-18(20(2,3)4)16-7-6-10-26-16/h6-11,18,21H,12H2,1-5H3,(H,22,23)
InChIKeyJMIHKCXIAKKAPY-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.16
Rot. Bonds6

About methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate (PubChem CID 55995427) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate
PubChem CID55995427
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namemethyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CNC(c2cccs2)C(C)(C)C)c1
InChIInChI=1S/C20H26N2O3S/c1-13-8-9-14(19(24)25-5)11-15(13)22-17(23)12-21-18(20(2,3)4)16-7-6-10-26-16/h6-11,18,21H,12H2,1-5H3,(H,22,23)
InChIKeyJMIHKCXIAKKAPY-UHFFFAOYSA-N
XLogP4.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[[(R)-2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]amino]acetyl]amino]-4-methylbenzoate
CID 41037163
N-(3-chloro-4-methoxyphenyl)-2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 60524145
2-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-N-phenylbenzamide
CID 55859880
methyl 3-[[2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 8919600
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 3-[[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9375605
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbenzoate
CID 115286394

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate (CID 55995427) is methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CNC(c2cccs2)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate?
The InChIKey is JMIHKCXIAKKAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-13-8-9-14(19(24)25-5)11-15(13)22-17(23)12-21-18(20(2,3)4)16-7-6-10-26-16/h6-11,18,21H,12H2,1-5H3,(H,22,23).
What are the key properties of methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate has a molecular weight of 374.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 55995427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).