N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

C26H37N3O3 — CID 20910754

IUPACN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C26H37N3O3/c1-19-9-8-10-22(20(19)2)29-17-15-28(16-18-29)14-13-27-24(30)23-21(3)25(31)32-26(23)11-6-4-5-7-12-26/h8-10H,4-7,11-18H2,1-3H3,(H,27,30)
InChIKeyDYFGNWBOOSNGGU-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.51
Rot. Bonds5

About N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (PubChem CID 20910754) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
PubChem CID20910754
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C26H37N3O3/c1-19-9-8-10-22(20(19)2)29-17-15-28(16-18-29)14-13-27-24(30)23-21(3)25(31)32-26(23)11-6-4-5-7-12-26/h8-10H,4-7,11-18H2,1-3H3,(H,27,30)
InChIKeyDYFGNWBOOSNGGU-UHFFFAOYSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906684
2-tert-butyl-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methylpyrimidine-4-carboxamide
CID 52945539
N-(1-benzylpiperidin-4-yl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861431
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CID 50899749
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42859076
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-6-methyl-2-methylsulfanylpyrimidine-4-carboxamide;hydrochloride
CID 50899748
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-methyl-3-propylguanidine
CID 111833679
N-[(3-chlorophenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861378
4-bromo-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-1-methoxynaphthalene-2-carboxamide
CID 15232475
(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94853734
8-acetyl-3-methyl-2-oxo-N-propyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (CID 20910754) is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.
What is the SMILES notation for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The canonical SMILES for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is CC1=C(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)C2(CCCCCC2)OC1=O.
What is the InChIKey of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The InChIKey is DYFGNWBOOSNGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-19-9-8-10-22(20(19)2)29-17-15-28(16-18-29)14-13-27-24(30)23-21(3)25(31)32-26(23)11-6-4-5-7-12-26/h8-10H,4-7,11-18H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-methyl-2-oxo-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is sourced from PubChem (CID 20910754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).