N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide

C33H43N3O5 — CID 176581283

IUPACN-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide
SMILESCCOc1cc(OC)ccc1CNCC(=O)N1CC(c2cccc(C(=O)NC(C(=O)C(C)C)=C3CCCCC3)c2)C1
InChIInChI=1S/C33H43N3O5/c1-5-41-29-17-28(40-4)15-14-26(29)18-34-19-30(37)36-20-27(21-36)24-12-9-13-25(16-24)33(39)35-31(32(38)22(2)3)23-10-7-6-8-11-23/h9,12-17,22,27,34H,5-8,10-11,18-21H2,1-4H3,(H,35,39)
InChIKeyDWMNWYSRWOWFER-UHFFFAOYSA-N
MW561.72 g/mol
LogP4.98
Rot. Bonds12

About N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide

N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide (PubChem CID 176581283) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide
PubChem CID176581283
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC NameN-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide
SMILESCCOc1cc(OC)ccc1CNCC(=O)N1CC(c2cccc(C(=O)NC(C(=O)C(C)C)=C3CCCCC3)c2)C1
InChIInChI=1S/C33H43N3O5/c1-5-41-29-17-28(40-4)15-14-26(29)18-34-19-30(37)36-20-27(21-36)24-12-9-13-25(16-24)33(39)35-31(32(38)22(2)3)23-10-7-6-8-11-23/h9,12-17,22,27,34H,5-8,10-11,18-21H2,1-4H3,(H,35,39)
InChIKeyDWMNWYSRWOWFER-UHFFFAOYSA-N
XLogP4.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide
CID 176580848
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176577745
N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176575941
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone
CID 176581334
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane
CID 176581333
3-[3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789015
methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane
CID 176577194
N-(1-cyclohexyl-2-oxobutyl)-3-[1-[2-[(4-ethoxy-6-methoxy-3-pyridinyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176578377
2-[(2,4-dimethoxyphenyl)methylamino]-1-morpholin-4-ylethanone
CID 60976756
N-[5-[[(2S)-2-cyclohexyl-2-[[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]amino]pentyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176582355
3-[3-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788910
N-(4-ethoxyphenyl)-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]piperidine-1-carboxamide
CID 46334031

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide?
The IUPAC name of N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide (CID 176581283) is N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide.
What is the SMILES notation for N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide?
The canonical SMILES for N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide is CCOc1cc(OC)ccc1CNCC(=O)N1CC(c2cccc(C(=O)NC(C(=O)C(C)C)=C3CCCCC3)c2)C1.
What is the InChIKey of N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide?
The InChIKey is DWMNWYSRWOWFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-5-41-29-17-28(40-4)15-14-26(29)18-34-19-30(37)36-20-27(21-36)24-12-9-13-25(16-24)33(39)35-31(32(38)22(2)3)23-10-7-6-8-11-23/h9,12-17,22,27,34H,5-8,10-11,18-21H2,1-4H3,(H,35,39).
What are the key properties of N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide?
N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide has a molecular weight of 561.72 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide is sourced from PubChem (CID 176581283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).