N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine

C22H31N3O2 — CID 45233057

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
SMILESCOc1ccc(CCN(C)C2CCCN(Cc3cccnc3)C2)cc1OC
InChIInChI=1S/C22H31N3O2/c1-24(13-10-18-8-9-21(26-2)22(14-18)27-3)20-7-5-12-25(17-20)16-19-6-4-11-23-15-19/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3
InChIKeyASGJXPGUZXIJKK-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.24
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine (PubChem CID 45233057) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
PubChem CID45233057
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
SMILESCOc1ccc(CCN(C)C2CCCN(Cc3cccnc3)C2)cc1OC
InChIInChI=1S/C22H31N3O2/c1-24(13-10-18-8-9-21(26-2)22(14-18)27-3)20-7-5-12-25(17-20)16-19-6-4-11-23-15-19/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3
InChIKeyASGJXPGUZXIJKK-UHFFFAOYSA-N
XLogP3.24
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
CID 51635899
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine
CID 51634488
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
CID 28734481
1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
CID 28955798
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 28850381
1-(1H-benzimidazol-2-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
CID 45247036
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
CID 30673499
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 95897270

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine (CID 45233057) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine is COc1ccc(CCN(C)C2CCCN(Cc3cccnc3)C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine?
The InChIKey is ASGJXPGUZXIJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-24(13-10-18-8-9-21(26-2)22(14-18)27-3)20-7-5-12-25(17-20)16-19-6-4-11-23-15-19/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine has a molecular weight of 369.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 45233057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).