N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide

C20H27BrN2O4 — CID 167845803

IUPACN-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)N1CCC(C)(CO)CC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O4/c1-14(19(27)15-3-5-16(21)6-4-15)22-17(25)7-8-18(26)23-11-9-20(2,13-24)10-12-23/h3-6,14,24H,7-13H2,1-2H3,(H,22,25)
InChIKeyMLPHAVXAZIHASC-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.54
Rot. Bonds7

About N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide

N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide (PubChem CID 167845803) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide
PubChem CID167845803
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC NameN-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide
SMILESCC(NC(=O)CCC(=O)N1CCC(C)(CO)CC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O4/c1-14(19(27)15-3-5-16(21)6-4-15)22-17(25)7-8-18(26)23-11-9-20(2,13-24)10-12-23/h3-6,14,24H,7-13H2,1-2H3,(H,22,25)
InChIKeyMLPHAVXAZIHASC-UHFFFAOYSA-N
XLogP2.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide
CID 167889610
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
(E)-N-[1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 75478030
N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide
CID 95763419
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 120808692
1-(4-bromophenyl)-2-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63568288
1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103356794
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880225
4-bromo-N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]benzohydrazide
CID 3304231
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
1-[4-(hydroxymethyl)-4-methylazepan-1-yl]pentan-1-one
CID 175951578
4-morpholin-4-yl-4-oxo-N-[(1S)-1-phenylethyl]butanamide
CID 40719548

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide (CID 167845803) is N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide is CC(NC(=O)CCC(=O)N1CCC(C)(CO)CC1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide?
The InChIKey is MLPHAVXAZIHASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O4/c1-14(19(27)15-3-5-16(21)6-4-15)22-17(25)7-8-18(26)23-11-9-20(2,13-24)10-12-23/h3-6,14,24H,7-13H2,1-2H3,(H,22,25).
What are the key properties of N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide?
N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide has a molecular weight of 439.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 167845803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).