N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C27H36N2O4 — CID 22048684

IUPACN-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(C(=O)CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c(OC)c1
InChIInChI=1S/C27H36N2O4/c1-19(2)27(31)28-22-8-5-7-21(17-22)20-12-15-29(16-13-20)14-6-9-25(30)24-11-10-23(32-3)18-26(24)33-4/h5,7-8,10-11,17-20H,6,9,12-16H2,1-4H3,(H,28,31)
InChIKeyNUXDEUOXOJJLND-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.14
Rot. Bonds10

About N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048684) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID22048684
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(C(=O)CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c(OC)c1
InChIInChI=1S/C27H36N2O4/c1-19(2)27(31)28-22-8-5-7-21(17-22)20-12-15-29(16-13-20)14-6-9-25(30)24-11-10-23(32-3)18-26(24)33-4/h5,7-8,10-11,17-20H,6,9,12-16H2,1-4H3,(H,28,31)
InChIKeyNUXDEUOXOJJLND-UHFFFAOYSA-N
XLogP5.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
N-[3-[1-[5-(4-fluorophenyl)-5-oxopentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049378
N-[3-[1-(2-aminoethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 16757469
2-(3-methoxyphenyl)-N-[3-[1-(4-oxo-4-phenylbutyl)piperidin-4-yl]phenyl]acetamide
CID 22049519
N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049339
N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049496
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344
N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049398
N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89382966
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[3-[2-(3-bromophenyl)-5-methoxy-1H-indol-3-yl]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048743
2-methyl-N-[3-[1-(3-phenylbut-3-enyl)piperidin-4-yl]phenyl]propanamide
CID 142203721

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048684) is N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide is COc1ccc(C(=O)CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c(OC)c1.
What is the InChIKey of N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is NUXDEUOXOJJLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-19(2)27(31)28-22-8-5-7-21(17-22)20-12-15-29(16-13-20)14-6-9-25(30)24-11-10-23(32-3)18-26(24)33-4/h5,7-8,10-11,17-20H,6,9,12-16H2,1-4H3,(H,28,31).
What are the key properties of N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 452.60 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(2,4-dimethoxyphenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).