N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide

C16H22ClNO2 — CID 106300497

IUPACN-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NC2(CCl)CCOCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-13-3-2-4-14(11-13)5-6-15(19)18-16(12-17)7-9-20-10-8-16/h2-4,11H,5-10,12H2,1H3,(H,18,19)
InChIKeyXVEGSNUKJCZVPB-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.83
Rot. Bonds5

About N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide

N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide (PubChem CID 106300497) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide
PubChem CID106300497
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NC2(CCl)CCOCC2)c1
InChIInChI=1S/C16H22ClNO2/c1-13-3-2-4-14(11-13)5-6-15(19)18-16(12-17)7-9-20-10-8-16/h2-4,11H,5-10,12H2,1H3,(H,18,19)
InChIKeyXVEGSNUKJCZVPB-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-2-(3-fluorophenyl)acetamide
CID 106300669
N-[1-(chloromethyl)cyclopentyl]-3-phenylpropanamide
CID 114300597
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
N-[4-(chloromethyl)oxan-4-yl]-2-fluoro-5-methylbenzamide
CID 114170560
N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide
CID 106300644
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
N-[4-(chloromethyl)oxan-4-yl]-2-(3-chlorophenoxy)acetamide
CID 106300559
3-(3-methylphenyl)-N-[(3S)-1-(2-morpholin-4-ylethyl)pyrrolidin-3-yl]propanamide
CID 95628573
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
N-(4,4-difluorocyclohexyl)-3-(3-methylphenyl)propanamide
CID 121021894
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(3-methylphenyl)propanamide
CID 115362508
N-(2,6-difluorophenyl)-3-(3-methylphenyl)propanamide
CID 51277484

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide (CID 106300497) is N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NC2(CCl)CCOCC2)c1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide?
The InChIKey is XVEGSNUKJCZVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-13-3-2-4-14(11-13)5-6-15(19)18-16(12-17)7-9-20-10-8-16/h2-4,11H,5-10,12H2,1H3,(H,18,19).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide?
N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 295.81 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 106300497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).