N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide

C17H24BrNO2 — CID 106134334

IUPACN-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCC(Br)CC2)cc1
InChIInChI=1S/C17H24BrNO2/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h4-5,9-10,14-15H,2-3,6-8,11-12H2,1H3,(H,19,20)
InChIKeyKJMMAUXFZBSMDY-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.70
Rot. Bonds6

About N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide

N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 106134334) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide
PubChem CID106134334
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCC(Br)CC2)cc1
InChIInChI=1S/C17H24BrNO2/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h4-5,9-10,14-15H,2-3,6-8,11-12H2,1H3,(H,19,20)
InChIKeyKJMMAUXFZBSMDY-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.70
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-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 122161796
3-(4-aminophenyl)-N-(cyclopropylmethyl)propanamide
CID 43309173
3-(4-methoxyphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 46402981
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-(cyclopropylmethyl)-3-phenylpropanamide
CID 51076426
3-(4-methoxyphenyl)-N-(2-piperidin-4-ylethyl)propanamide
CID 60902718
3-(4-methoxyphenyl)-N-[(4-methylpiperidin-3-yl)methyl]propanamide
CID 114955725
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
N-(2-chloro-2-cyclopropylethyl)-3-(4-methoxyphenyl)propanamide
CID 114305247
N-(cyclopropylmethyl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]propanamide
CID 59152235
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
3-(4-methoxyphenyl)-N-[[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)cyclohexyl]methyl]propanamide
CID 98133551

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide (CID 106134334) is N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NCC2CCC(Br)CC2)cc1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is KJMMAUXFZBSMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-21-16-9-4-13(5-10-16)6-11-17(20)19-12-14-2-7-15(18)8-3-14/h4-5,9-10,14-15H,2-3,6-8,11-12H2,1H3,(H,19,20).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide?
N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 354.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 106134334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).