N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide

C24H25FN2O2 — CID 164936564

IUPACN-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
SMILESO=C(NCC1CCOC(NC2CC2)C1)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C24H25FN2O2/c25-22-4-2-1-3-19(22)8-5-17-6-9-20(10-7-17)24(28)26-16-18-13-14-29-23(15-18)27-21-11-12-21/h1-4,6-7,9-10,18,21,23,27H,11-16H2,(H,26,28)
InChIKeyDOALPJYIKQAEEH-UHFFFAOYSA-N
MW392.47 g/mol
LogP3.46
Rot. Bonds5

About N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide

N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide (PubChem CID 164936564) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
PubChem CID164936564
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC NameN-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
SMILESO=C(NCC1CCOC(NC2CC2)C1)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C24H25FN2O2/c25-22-4-2-1-3-19(22)8-5-17-6-9-20(10-7-17)24(28)26-16-18-13-14-29-23(15-18)27-21-11-12-21/h1-4,6-7,9-10,18,21,23,27H,11-16H2,(H,26,28)
InChIKeyDOALPJYIKQAEEH-UHFFFAOYSA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
CID 167587417
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114
4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
CID 162688623
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[[(3S)-oxolan-3-yl]methyl]benzamide;[(3S)-oxolan-3-yl]methanamine
CID 167586430
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167582354
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688729
4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
CID 167647348
3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide
CID 167684642
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxan-4-ylmethyl)benzamide
CID 63707253
N-[[(2R,3R)-2-ethyloxolan-3-yl]methyl]benzamide
CID 134565640

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
The IUPAC name of N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide (CID 164936564) is N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide.
What is the SMILES notation for N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
The canonical SMILES for N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide is O=C(NCC1CCOC(NC2CC2)C1)c1ccc(C#Cc2ccccc2F)cc1.
What is the InChIKey of N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
The InChIKey is DOALPJYIKQAEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c25-22-4-2-1-3-19(22)8-5-17-6-9-20(10-7-17)24(28)26-16-18-13-14-29-23(15-18)27-21-11-12-21/h1-4,6-7,9-10,18,21,23,27H,11-16H2,(H,26,28).
What are the key properties of N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide?
N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide has a molecular weight of 392.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylamino)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide is sourced from PubChem (CID 164936564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).