methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate

C26H23N3O4 — CID 166634044

IUPACmethyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate
SMILESC#CC(=O)N(c1ccc(C(=O)OC)cc1)C(C(=O)NCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C26H23N3O4/c1-3-23(30)29(22-14-12-19(13-15-22)26(32)33-2)24(20-10-7-11-21(27)16-20)25(31)28-17-18-8-5-4-6-9-18/h1,4-16,24H,17,27H2,2H3,(H,28,31)
InChIKeyUSWCXQKNLCYBPO-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.08
Rot. Bonds7

About methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate

methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate (PubChem CID 166634044) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate
PubChem CID166634044
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Namemethyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate
SMILESC#CC(=O)N(c1ccc(C(=O)OC)cc1)C(C(=O)NCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C26H23N3O4/c1-3-23(30)29(22-14-12-19(13-15-22)26(32)33-2)24(20-10-7-11-21(27)16-20)25(31)28-17-18-8-5-4-6-9-18/h1,4-16,24H,17,27H2,2H3,(H,28,31)
InChIKeyUSWCXQKNLCYBPO-UHFFFAOYSA-N
XLogP3.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
N-(3-aminophenyl)-N-[1-(4-aminophenyl)-2-(benzylamino)-2-oxoethyl]prop-2-ynamide
CID 166629964
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630014
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(3-chloro-2-fluorophenyl)prop-2-ynamide
CID 166630463
N-(4-acetamidophenyl)-N-[1-(3-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
CID 166631914
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-(1-methylindazol-5-yl)prop-2-ynamide
CID 166635482
N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-chlorophenyl)prop-2-ynamide
CID 166629519
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-N-([1,2,4]triazolo[4,3-a]pyridin-6-yl)prop-2-ynamide
CID 166631903
N-(4-acetylphenyl)-N-[1-(4-aminophenyl)-2-(tert-butylamino)-2-oxoethyl]prop-2-ynamide
CID 166741876
N-[(3-aminophenyl)methyl]-2-phenylbutanamide
CID 62499796
N-(3-chlorophenyl)-N-[2-[(2-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]prop-2-ynamide
CID 166633429
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
CID 64896534

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate?
The IUPAC name of methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate (CID 166634044) is methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate?
The canonical SMILES for methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate is C#CC(=O)N(c1ccc(C(=O)OC)cc1)C(C(=O)NCc1ccccc1)c1cccc(N)c1.
What is the InChIKey of methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate?
The InChIKey is USWCXQKNLCYBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-3-23(30)29(22-14-12-19(13-15-22)26(32)33-2)24(20-10-7-11-21(27)16-20)25(31)28-17-18-8-5-4-6-9-18/h1,4-16,24H,17,27H2,2H3,(H,28,31).
What are the key properties of methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate?
methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate has a molecular weight of 441.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-prop-2-ynoylamino]benzoate is sourced from PubChem (CID 166634044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).