(4-acetamidophenyl) prop-2-ynoate;guanidine

C12H14N4O3 — CID 88638302

IUPAC(4-acetamidophenyl) prop-2-ynoate;guanidine
SMILESC#CC(=O)Oc1ccc(NC(C)=O)cc1.[H]N=C(N)N
InChIInChI=1S/C11H9NO3.CH5N3/c1-3-11(14)15-10-6-4-9(5-7-10)12-8(2)13;2-1(3)4/h1,4-7H,2H3,(H,12,13);(H5,2,3,4)
InChIKeyXOHHFDYEMUTLDV-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.02
Rot. Bonds2

About (4-acetamidophenyl) prop-2-ynoate;guanidine

(4-acetamidophenyl) prop-2-ynoate;guanidine (PubChem CID 88638302) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (4-acetamidophenyl) prop-2-ynoate;guanidine.

Molecular Properties

Compound Name(4-acetamidophenyl) prop-2-ynoate;guanidine
PubChem CID88638302
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(4-acetamidophenyl) prop-2-ynoate;guanidine
SMILESC#CC(=O)Oc1ccc(NC(C)=O)cc1.[H]N=C(N)N
InChIInChI=1S/C11H9NO3.CH5N3/c1-3-11(14)15-10-6-4-9(5-7-10)12-8(2)13;2-1(3)4/h1,4-7H,2H3,(H,12,13);(H5,2,3,4)
InChIKeyXOHHFDYEMUTLDV-UHFFFAOYSA-N
XLogP0.02
TPSA131.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) N-(2-chloroethyl)carbamate
CID 18922279
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 56673393
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
CID 10265651
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
(4-acetamidophenyl) 2-(4-cyanophenoxy)acetate
CID 26681952
[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
CID 135481885
N-(4-dihydroxyphosphinothioyloxyphenyl)acetamide
CID 88758142
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623
N-(4-pyridin-4-yloxyphenyl)acetamide
CID 49363593

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) prop-2-ynoate;guanidine?
The IUPAC name of (4-acetamidophenyl) prop-2-ynoate;guanidine (CID 88638302) is (4-acetamidophenyl) prop-2-ynoate;guanidine.
What is the SMILES notation for (4-acetamidophenyl) prop-2-ynoate;guanidine?
The canonical SMILES for (4-acetamidophenyl) prop-2-ynoate;guanidine is C#CC(=O)Oc1ccc(NC(C)=O)cc1.[H]N=C(N)N.
What is the InChIKey of (4-acetamidophenyl) prop-2-ynoate;guanidine?
The InChIKey is XOHHFDYEMUTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3.CH5N3/c1-3-11(14)15-10-6-4-9(5-7-10)12-8(2)13;2-1(3)4/h1,4-7H,2H3,(H,12,13);(H5,2,3,4).
What are the key properties of (4-acetamidophenyl) prop-2-ynoate;guanidine?
(4-acetamidophenyl) prop-2-ynoate;guanidine has a molecular weight of 262.27 g/mol, XLogP of 0.02, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) prop-2-ynoate;guanidine is sourced from PubChem (CID 88638302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).