methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate

C21H20N2O3 — CID 163704189

IUPACmethyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
SMILESC=NC(C)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C21H20N2O3/c1-15(22-2)19(21(25)26-3)23-20(24)18-13-11-17(12-14-18)10-9-16-7-5-4-6-8-16/h4-8,11-15,19H,2H2,1,3H3,(H,23,24)
InChIKeyKDPPPHNSSFJCFC-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.45
Rot. Bonds5

About methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate

methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate (PubChem CID 163704189) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
PubChem CID163704189
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
SMILESC=NC(C)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C21H20N2O3/c1-15(22-2)19(21(25)26-3)23-20(24)18-13-11-17(12-14-18)10-9-16-7-5-4-6-8-16/h4-8,11-15,19H,2H2,1,3H3,(H,23,24)
InChIKeyKDPPPHNSSFJCFC-UHFFFAOYSA-N
XLogP2.45
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide;methyl (3R)-3-azido-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 161091578
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
CID 91316314
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
methyl (2S,3R)-3-azido-2-[(4-phenylbenzoyl)amino]butanoate
CID 71163007
N-[(2R)-pentan-2-yl]-4-(2-phenylethynyl)benzamide
CID 32690633
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 3-methyl-2-(3-phenylprop-2-ynoylamino)butanoate
CID 43623176
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
CID 162151722
methyl (2S)-2-benzamidopropanoate
CID 6364617

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
The IUPAC name of methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate (CID 163704189) is methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate is C=NC(C)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
The InChIKey is KDPPPHNSSFJCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15(22-2)19(21(25)26-3)23-20(24)18-13-11-17(12-14-18)10-9-16-7-5-4-6-8-16/h4-8,11-15,19H,2H2,1,3H3,(H,23,24).
What are the key properties of methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate?
methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate has a molecular weight of 348.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate is sourced from PubChem (CID 163704189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).