N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide

C21H32FN3O2 — CID 87461798

IUPACN-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide
SMILESCC(C)=NOC(C)C(=O)NC1CCC(Cc2ccccc2F)(N(C)C)CC1
InChIInChI=1S/C21H32FN3O2/c1-15(2)24-27-16(3)20(26)23-18-10-12-21(13-11-18,25(4)5)14-17-8-6-7-9-19(17)22/h6-9,16,18H,10-14H2,1-5H3,(H,23,26)
InChIKeyMWPQVELUFJYKOE-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.53
Rot. Bonds7

About N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide

N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide (PubChem CID 87461798) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide
PubChem CID87461798
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC NameN-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide
SMILESCC(C)=NOC(C)C(=O)NC1CCC(Cc2ccccc2F)(N(C)C)CC1
InChIInChI=1S/C21H32FN3O2/c1-15(2)24-27-16(3)20(26)23-18-10-12-21(13-11-18,25(4)5)14-17-8-6-7-9-19(17)22/h6-9,16,18H,10-14H2,1-5H3,(H,23,26)
InChIKeyMWPQVELUFJYKOE-UHFFFAOYSA-N
XLogP3.53
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 11591379
(2S)-N-cyclopropyl-2-[(2-fluorophenyl)methylsulfanyl]propanamide
CID 95579031
N-cyclopropyl-2-[2-(2-fluorophenoxy)ethyl-methylamino]propanamide
CID 55432130
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384132
N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-[(2-fluorophenyl)methyl]-N'-(furan-2-ylmethyl)butanediamide
CID 66620858
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methylsulfanyl]propanamide
CID 95579029
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]propanamide
CID 100554204
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559703
N-cyclopentyl-2-[(2-fluorophenyl)methyl-propanoylamino]propanamide
CID 133198788
2-(2-fluorophenyl)-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 11888542
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508641
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]acetamide;2-(2-chlorophenoxy)-N-[4-(dimethylamino)-4-[(2-methylphenyl)methyl]cyclohexyl]-2-methylpropanamide;N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxybenzamide;N-[4-[(2-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-2-phenoxypropanamide
CID 173160876

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide?
The IUPAC name of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide (CID 87461798) is N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide.
What is the SMILES notation for N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide?
The canonical SMILES for N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide is CC(C)=NOC(C)C(=O)NC1CCC(Cc2ccccc2F)(N(C)C)CC1.
What is the InChIKey of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide?
The InChIKey is MWPQVELUFJYKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-15(2)24-27-16(3)20(26)23-18-10-12-21(13-11-18,25(4)5)14-17-8-6-7-9-19(17)22/h6-9,16,18H,10-14H2,1-5H3,(H,23,26).
What are the key properties of N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide?
N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide has a molecular weight of 377.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]-2-(propan-2-ylideneamino)oxypropanamide is sourced from PubChem (CID 87461798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).