N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide

C22H35N3O3 — CID 42287360

IUPACN'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
SMILESCOc1ccccc1CCN1CCC[C@H](CN(C)C(=O)CCC(=O)N(C)C)C1
InChIInChI=1S/C22H35N3O3/c1-23(2)21(26)11-12-22(27)24(3)16-18-8-7-14-25(17-18)15-13-19-9-5-6-10-20(19)28-4/h5-6,9-10,18H,7-8,11-17H2,1-4H3/t18-/m1/s1
InChIKeyBPAYIYJPRGTHIG-GOSISDBHSA-N
MW389.54 g/mol
LogP2.28
Rot. Bonds9

About N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide

N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide (PubChem CID 42287360) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide.

Molecular Properties

Compound NameN'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
PubChem CID42287360
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC NameN'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
SMILESCOc1ccccc1CCN1CCC[C@H](CN(C)C(=O)CCC(=O)N(C)C)C1
InChIInChI=1S/C22H35N3O3/c1-23(2)21(26)11-12-22(27)24(3)16-18-8-7-14-25(17-18)15-13-19-9-5-6-10-20(19)28-4/h5-6,9-10,18H,7-8,11-17H2,1-4H3/t18-/m1/s1
InChIKeyBPAYIYJPRGTHIG-GOSISDBHSA-N
XLogP2.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 23723725
2-acetamido-N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylacetamide
CID 25364961
N-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 25305282
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 72845348
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 97269542
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1,2,5-thiadiazole-3-carboxamide
CID 45198903
N'-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42404091
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,2,4-trimethylpyrimidine-5-carboxamide
CID 97280831
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylsulfamoyl]-N-methylethanamine
CID 97282112
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-4-phenylbutanamide
CID 45178746

Frequently Asked Questions

What is the IUPAC name of N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
The IUPAC name of N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide (CID 42287360) is N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide.
What is the SMILES notation for N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
The canonical SMILES for N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide is COc1ccccc1CCN1CCC[C@H](CN(C)C(=O)CCC(=O)N(C)C)C1.
What is the InChIKey of N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
The InChIKey is BPAYIYJPRGTHIG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-23(2)21(26)11-12-22(27)24(3)16-18-8-7-14-25(17-18)15-13-19-9-5-6-10-20(19)28-4/h5-6,9-10,18H,7-8,11-17H2,1-4H3/t18-/m1/s1.
What are the key properties of N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide?
N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide has a molecular weight of 389.54 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide is sourced from PubChem (CID 42287360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).