3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide

C22H30FN3O3 — CID 70940378

IUPAC3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide
SMILESCOc1cc(F)cc(C(=O)NCC2CCC(=NCC(=O)NC3(C)CCC3)CC2)c1
InChIInChI=1S/C22H30FN3O3/c1-22(8-3-9-22)26-20(27)14-24-18-6-4-15(5-7-18)13-25-21(28)16-10-17(23)12-19(11-16)29-2/h10-12,15H,3-9,13-14H2,1-2H3,(H,25,28)(H,26,27)/b24-18-
InChIKeyJGKBHYYVDLLSCQ-MOHJPFBDSA-N
MW403.50 g/mol
LogP3.25
Rot. Bonds7

About 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide

3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide (PubChem CID 70940378) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide
PubChem CID70940378
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide
SMILESCOc1cc(F)cc(C(=O)NCC2CCC(=NCC(=O)NC3(C)CCC3)CC2)c1
InChIInChI=1S/C22H30FN3O3/c1-22(8-3-9-22)26-20(27)14-24-18-6-4-15(5-7-18)13-25-21(28)16-10-17(23)12-19(11-16)29-2/h10-12,15H,3-9,13-14H2,1-2H3,(H,25,28)(H,26,27)/b24-18-
InChIKeyJGKBHYYVDLLSCQ-MOHJPFBDSA-N
XLogP3.25
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide with MolForge

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Related Compounds

3-fluoro-N-[[1-[2-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-5-methoxybenzamide
CID 67567001
3-amino-5-methoxy-N-(1-methylcyclopentyl)benzamide
CID 78985061
3,5-dimethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzamide
CID 18160278
3-bromo-N-[(4-chlorocyclohexyl)methyl]-5-fluorobenzamide
CID 106133673
N-[(3-chlorocyclohexyl)methyl]-3-fluoro-5-methylbenzamide
CID 106132483
N-[[2-(bromomethyl)cyclopentyl]methyl]-3,5-dimethoxybenzamide
CID 114317235
3,5-dimethoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 45226416
3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide
CID 45252489
methyl 2-[[(3,5-dimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylate
CID 108767495
ethane;3-fluoro-N-[[2-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 169216787
N-[(4-ethylcyclohexyl)methyl]-3,4,5-trifluorobenzamide
CID 63482414
3-chloro-N-[[4-[[2-(2,2-dimethylpyrrolidin-1-yl)-2-oxoethyl]amino]cyclohexyl]methyl]-5-fluorobenzamide
CID 44539915

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide?
The IUPAC name of 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide (CID 70940378) is 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide?
The canonical SMILES for 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide is COc1cc(F)cc(C(=O)NCC2CCC(=NCC(=O)NC3(C)CCC3)CC2)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide?
The InChIKey is JGKBHYYVDLLSCQ-MOHJPFBDSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-22(8-3-9-22)26-20(27)14-24-18-6-4-15(5-7-18)13-25-21(28)16-10-17(23)12-19(11-16)29-2/h10-12,15H,3-9,13-14H2,1-2H3,(H,25,28)(H,26,27)/b24-18-.
What are the key properties of 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide?
3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide has a molecular weight of 403.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-[[4-[2-[(1-methylcyclobutyl)amino]-2-oxoethyl]iminocyclohexyl]methyl]benzamide is sourced from PubChem (CID 70940378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).