3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

C22H24ClN3O2 — CID 69317644

IUPAC3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCC1=CC=CC=C1CNC(=O)N2CCC3(CC2)CC(=NO3)C4=CC=C(C=C4)Cl
InChIInChI=1S/C22H24ClN3O2/c1-16-4-2-3-5-18(16)15-24-21(27)26-12-10-22(11-13-26)14-20(25-28-22)17-6-8-19(23)9-7-17/h2-9H,10-15H2,1H3,(H,24,27)
InChIKeyBCEXPIKNZIYSEL-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.00
Rot. Bonds3

About 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69317644) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID69317644
Molecular FormulaC22H24ClN3O2
Molecular Weight397.90 g/mol
Exact Mass397.16
IUPAC Name3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCC1=CC=CC=C1CNC(=O)N2CCC3(CC2)CC(=NO3)C4=CC=C(C=C4)Cl
InChIInChI=1S/C22H24ClN3O2/c1-16-4-2-3-5-18(16)15-24-21(27)26-12-10-22(11-13-26)14-20(25-28-22)17-6-8-19(23)9-7-17/h2-9H,10-15H2,1H3,(H,24,27)
InChIKeyBCEXPIKNZIYSEL-UHFFFAOYSA-N
XLogP4.00
TPSA53.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity580

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69317644) is 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is CC1=CC=CC=C1CNC(=O)N2CCC3(CC2)CC(=NO3)C4=CC=C(C=C4)Cl.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is BCEXPIKNZIYSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-16-4-2-3-5-18(16)15-24-21(27)26-12-10-22(11-13-26)14-20(25-28-22)17-6-8-19(23)9-7-17/h2-9H,10-15H2,1H3,(H,24,27).
What are the key properties of 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 397.90 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69317644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).