6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene

C28H31ClN2O — CID 177346546

IUPAC6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene
SMILESCCc1ccccc1.Cc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C=O)C2)C1
InChIInChI=1S/C20H21ClN2O.C8H10/c1-15-17(8-5-9-18(15)21)20(22-16-6-3-2-4-7-16)10-19(11-20)12-23(13-19)14-24;1-2-8-6-4-3-5-7-8/h2-9,14,22H,10-13H2,1H3;3-7H,2H2,1H3
InChIKeyGYUGSFALUAGLNN-UHFFFAOYSA-N
MW447.02 g/mol
LogP6.46
Rot. Bonds5

About 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene

6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene (PubChem CID 177346546) has the molecular formula C28H31ClN2O and a molecular weight of 447.02 g/mol. Its IUPAC name is 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene.

Molecular Properties

Compound Name6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene
PubChem CID177346546
Molecular FormulaC28H31ClN2O
Molecular Weight447.02 g/mol
Exact Mass446.21
IUPAC Name6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene
SMILESCCc1ccccc1.Cc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C=O)C2)C1
InChIInChI=1S/C20H21ClN2O.C8H10/c1-15-17(8-5-9-18(15)21)20(22-16-6-3-2-4-7-16)10-19(11-20)12-23(13-19)14-24;1-2-8-6-4-3-5-7-8/h2-9,14,22H,10-13H2,1H3;3-7H,2H2,1H3
InChIKeyGYUGSFALUAGLNN-UHFFFAOYSA-N
XLogP6.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene?
The IUPAC name of 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene (CID 177346546) is 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene.
What is the SMILES notation for 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene?
The canonical SMILES for 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene is CCc1ccccc1.Cc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C=O)C2)C1.
What is the InChIKey of 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene?
The InChIKey is GYUGSFALUAGLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O.C8H10/c1-15-17(8-5-9-18(15)21)20(22-16-6-3-2-4-7-16)10-19(11-20)12-23(13-19)14-24;1-2-8-6-4-3-5-7-8/h2-9,14,22H,10-13H2,1H3;3-7H,2H2,1H3.
What are the key properties of 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene?
6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene has a molecular weight of 447.02 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethylbenzene is sourced from PubChem (CID 177346546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).