3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one

C25H38ClN3O3 — CID 129108497

IUPAC3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one
SMILESCCN(c1cc(Cl)cc(C2OC2NCC2C(=O)N(C)C(C)CC2C)c1C)C1CCOCC1
InChIInChI=1S/C25H38ClN3O3/c1-6-29(19-7-9-31-10-8-19)22-13-18(26)12-20(17(22)4)23-24(32-23)27-14-21-15(2)11-16(3)28(5)25(21)30/h12-13,15-16,19,21,23-24,27H,6-11,14H2,1-5H3
InChIKeyOYZZFVLQLRBEJO-UHFFFAOYSA-N
MW464.05 g/mol
LogP4.14
Rot. Bonds7

About 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one

3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one (PubChem CID 129108497) has the molecular formula C25H38ClN3O3 and a molecular weight of 464.05 g/mol. Its IUPAC name is 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one.

Molecular Properties

Compound Name3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one
PubChem CID129108497
Molecular FormulaC25H38ClN3O3
Molecular Weight464.05 g/mol
Exact Mass463.26
IUPAC Name3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one
SMILESCCN(c1cc(Cl)cc(C2OC2NCC2C(=O)N(C)C(C)CC2C)c1C)C1CCOCC1
InChIInChI=1S/C25H38ClN3O3/c1-6-29(19-7-9-31-10-8-19)22-13-18(26)12-20(17(22)4)23-24(32-23)27-14-21-15(2)11-16(3)28(5)25(21)30/h12-13,15-16,19,21,23-24,27H,6-11,14H2,1-5H3
InChIKeyOYZZFVLQLRBEJO-UHFFFAOYSA-N
XLogP4.14
TPSA57.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.05
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-N-[(1,4,6-trimethyl-2-oxopiperidin-3-yl)methyl]benzamide
CID 129108531
5-chloro-2-methyl-3-[methyl(2-methylpropyl)amino]-N-[(1,4,6-trimethyl-2-oxopiperidin-3-yl)methyl]benzamide
CID 158259729
N-[(4,6-dimethyl-1-nonyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 167164845
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 86288041
5-cyano-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 140752542
5-chloro-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-ylmethyl)amino]-2-methylbenzamide
CID 123574077
5-chloro-3-[ethyl(oxan-4-yl)amino]-N-(1H-imidazol-5-ylmethyl)-2-methylbenzamide
CID 86275883
CID 144610773
CID 144610773
3-[cyclopentyl(methyl)amino]-2-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-N-[(1,4,6-trimethyl-2-oxopiperidin-3-yl)methyl]benzamide
CID 166958060
3-[ethyl(oxan-4-yl)amino]-5-hydroxy-2-methyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide;propane
CID 144734963
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
5-[4-[(3-aminopropylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 118797727

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one?
The IUPAC name of 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one (CID 129108497) is 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one.
What is the SMILES notation for 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one?
The canonical SMILES for 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one is CCN(c1cc(Cl)cc(C2OC2NCC2C(=O)N(C)C(C)CC2C)c1C)C1CCOCC1.
What is the InChIKey of 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one?
The InChIKey is OYZZFVLQLRBEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O3/c1-6-29(19-7-9-31-10-8-19)22-13-18(26)12-20(17(22)4)23-24(32-23)27-14-21-15(2)11-16(3)28(5)25(21)30/h12-13,15-16,19,21,23-24,27H,6-11,14H2,1-5H3.
What are the key properties of 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one?
3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one has a molecular weight of 464.05 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]oxiran-2-yl]amino]methyl]-1,4,6-trimethylpiperidin-2-one is sourced from PubChem (CID 129108497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).