ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate

C14H16N2O4 — CID 82350156

IUPACethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OCC)ccc1NC(=O)CN
InChIInChI=1S/C14H16N2O4/c1-3-7-20-12-8-10(14(18)19-4-2)5-6-11(12)16-13(17)9-15/h1,5-6,8H,4,7,9,15H2,2H3,(H,16,17)
InChIKeyPHKHTPCSIGSQBY-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.77
Rot. Bonds6

About ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate

ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate (PubChem CID 82350156) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
PubChem CID82350156
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OCC)ccc1NC(=O)CN
InChIInChI=1S/C14H16N2O4/c1-3-7-20-12-8-10(14(18)19-4-2)5-6-11(12)16-13(17)9-15/h1,5-6,8H,4,7,9,15H2,2H3,(H,16,17)
InChIKeyPHKHTPCSIGSQBY-UHFFFAOYSA-N
XLogP0.77
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
CID 82350205
prop-2-ynyl 4-[(2-aminoacetyl)amino]-3-hydroxybenzoate
CID 82534092
methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
ethyl 4-(3-aminopropanoylamino)-3-propoxybenzoate
CID 82350176
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
CID 82350119
2-amino-N-(4-chloro-2-ethoxyphenyl)acetamide;hydrochloride
CID 119337558
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
ethyl 4-[[2-(4-ethylphenyl)acetyl]amino]-3-methylbenzoate
CID 100658596
2-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119291233
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate?
The IUPAC name of ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate (CID 82350156) is ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate.
What is the SMILES notation for ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate?
The canonical SMILES for ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate is C#CCOc1cc(C(=O)OCC)ccc1NC(=O)CN.
What is the InChIKey of ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate?
The InChIKey is PHKHTPCSIGSQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-7-20-12-8-10(14(18)19-4-2)5-6-11(12)16-13(17)9-15/h1,5-6,8H,4,7,9,15H2,2H3,(H,16,17).
What are the key properties of ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate?
ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate has a molecular weight of 276.29 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-aminoacetyl)amino]-3-prop-2-ynoxybenzoate is sourced from PubChem (CID 82350156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).