3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one

C22H23ClN2O2 — CID 90976968

IUPAC3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one
SMILES[H]/N=C1\C(c2cc(Cl)c(-c3cccc(N)c3)cc2C)C(=O)OC12CCCCC2
InChIInChI=1S/C22H23ClN2O2/c1-13-10-17(14-6-5-7-15(24)11-14)18(23)12-16(13)19-20(25)22(27-21(19)26)8-3-2-4-9-22/h5-7,10-12,19,25H,2-4,8-9,24H2,1H3/b25-20+
InChIKeyYTGLSRCLJADFML-LKUDQCMESA-N
MW382.89 g/mol
LogP5.26
Rot. Bonds2

About 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one

3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one (PubChem CID 90976968) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one
PubChem CID90976968
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one
SMILES[H]/N=C1\C(c2cc(Cl)c(-c3cccc(N)c3)cc2C)C(=O)OC12CCCCC2
InChIInChI=1S/C22H23ClN2O2/c1-13-10-17(14-6-5-7-15(24)11-14)18(23)12-16(13)19-20(25)22(27-21(19)26)8-3-2-4-9-22/h5-7,10-12,19,25H,2-4,8-9,24H2,1H3/b25-20+
InChIKeyYTGLSRCLJADFML-LKUDQCMESA-N
XLogP5.26
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
N-[5-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]-2-methylphenyl]acetamide
CID 91579459
N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide
CID 91217397
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide
CID 91010869
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-phenacyl-1-oxa-9-azaspiro[4.5]decane-2,4-dione
CID 90936853
[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium
CID 68713411
9-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxa-9-azaspiro[4.5]decane-2,4-dione
CID 91494752
4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol
CID 143690537
N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
CID 59293094
3-(2-chlorophenyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 54310651
3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]-N-cyclopropylbenzamide
CID 59159723

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one (CID 90976968) is 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one is [H]/N=C1\C(c2cc(Cl)c(-c3cccc(N)c3)cc2C)C(=O)OC12CCCCC2.
What is the InChIKey of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one?
The InChIKey is YTGLSRCLJADFML-LKUDQCMESA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-13-10-17(14-6-5-7-15(24)11-14)18(23)12-16(13)19-20(25)22(27-21(19)26)8-3-2-4-9-22/h5-7,10-12,19,25H,2-4,8-9,24H2,1H3/b25-20+.
What are the key properties of 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one?
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one has a molecular weight of 382.89 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 90976968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).