1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone

C19H20ClN3O2 — CID 170578167

IUPAC1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(/C=C(\N)c3ccccc3O)c(N)cc2Cl)C1
InChIInChI=1S/C19H20ClN3O2/c1-11(24)23-9-13(10-23)15-6-12(17(21)8-16(15)20)7-18(22)14-4-2-3-5-19(14)25/h2-8,13,25H,9-10,21-22H2,1H3/b18-7-
InChIKeyBSUMCXIDMKIVMD-WSVATBPTSA-N
MW357.84 g/mol
LogP3.03
Rot. Bonds3

About 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone

1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone (PubChem CID 170578167) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
PubChem CID170578167
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(/C=C(\N)c3ccccc3O)c(N)cc2Cl)C1
InChIInChI=1S/C19H20ClN3O2/c1-11(24)23-9-13(10-23)15-6-12(17(21)8-16(15)20)7-18(22)14-4-2-3-5-19(14)25/h2-8,13,25H,9-10,21-22H2,1H3/b18-7-
InChIKeyBSUMCXIDMKIVMD-WSVATBPTSA-N
XLogP3.03
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-amino-5-[(E)-2-amino-2-hydroxyethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone
CID 170578343
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-chloro-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177022895
1-[3-[7-cyclopropyl-3-(2-hydroxyphenyl)cinnolin-6-yl]azetidin-1-yl]ethanone
CID 170351391
1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023419
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 177022767
2-[(Z)-1-amino-2-(2-amino-4-chloro-1H-pyrrol-3-yl)ethenyl]phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023195
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one
CID 177023113
4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]piperidine-1-carbaldehyde;prop-1-ene
CID 177022871
(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
CID 95298160
2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
CID 176563083
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177023263
1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
CID 177023579

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone (CID 170578167) is 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2cc(/C=C(\N)c3ccccc3O)c(N)cc2Cl)C1.
What is the InChIKey of 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
The InChIKey is BSUMCXIDMKIVMD-WSVATBPTSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-11(24)23-9-13(10-23)15-6-12(17(21)8-16(15)20)7-18(22)14-4-2-3-5-19(14)25/h2-8,13,25H,9-10,21-22H2,1H3/b18-7-.
What are the key properties of 1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone?
1-[3-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone has a molecular weight of 357.84 g/mol, XLogP of 3.03, 3 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-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-2-chlorophenyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 170578167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).