1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone

C13H16ClN3O2 — CID 170578343

IUPAC1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(/C=C(\N)O)c(N)cc2Cl)C1
InChIInChI=1S/C13H16ClN3O2/c1-7(18)17-5-9(6-17)10-2-8(3-13(16)19)12(15)4-11(10)14/h2-4,9,19H,5-6,15-16H2,1H3/b13-3+
InChIKeyVKVKOBHOTUUTQC-QLKAYGNNSA-N
MW281.74 g/mol
LogP1.68
Rot. Bonds2

About 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone

1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone (PubChem CID 170578343) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
PubChem CID170578343
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(/C=C(\N)O)c(N)cc2Cl)C1
InChIInChI=1S/C13H16ClN3O2/c1-7(18)17-5-9(6-17)10-2-8(3-13(16)19)12(15)4-11(10)14/h2-4,9,19H,5-6,15-16H2,1H3/b13-3+
InChIKeyVKVKOBHOTUUTQC-QLKAYGNNSA-N
XLogP1.68
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
CID 170578167
1-(11-amino-7-methyl-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-yl)ethanone
CID 167308820
1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)ethanone
CID 24827018
1-[3-[5-(chloromethyl)-1,2-oxazol-3-yl]azetidin-1-yl]ethanone
CID 130857119
1-[3-[7-cyclopropyl-3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]ethanone
CID 170351391
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747
2-(1-acetylpiperidin-4-yl)-4-chlorobenzaldehyde
CID 88817221
(3R,4R)-1-acetyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pyrrolidine-3-carboxamide
CID 110107560
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190
5-chloro-6-methyl-1,3-dihydroisoindole-2-carboxylic acid
CID 141148713
1-[3-(3H-indol-2-yl)azetidin-1-yl]ethanone
CID 158300923
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7673874

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone (CID 170578343) is 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2cc(/C=C(\N)O)c(N)cc2Cl)C1.
What is the InChIKey of 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
The InChIKey is VKVKOBHOTUUTQC-QLKAYGNNSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-7(18)17-5-9(6-17)10-2-8(3-13(16)19)12(15)4-11(10)14/h2-4,9,19H,5-6,15-16H2,1H3/b13-3+.
What are the key properties of 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone has a molecular weight of 281.74 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 170578343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).