1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine

C28H36N4O — CID 42122231

IUPAC1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine
SMILESCOc1ccc(CCN2CCC(CN(C)Cc3cnc(-c4cccc(C)c4)nc3)CC2)cc1
InChIInChI=1S/C28H36N4O/c1-22-5-4-6-26(17-22)28-29-18-25(19-30-28)21-31(2)20-24-12-15-32(16-13-24)14-11-23-7-9-27(33-3)10-8-23/h4-10,17-19,24H,11-16,20-21H2,1-3H3
InChIKeyOWNGQVDOWAMDQV-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.85
Rot. Bonds9

About 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine

1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine (PubChem CID 42122231) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine
PubChem CID42122231
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine
SMILESCOc1ccc(CCN2CCC(CN(C)Cc3cnc(-c4cccc(C)c4)nc3)CC2)cc1
InChIInChI=1S/C28H36N4O/c1-22-5-4-6-26(17-22)28-29-18-25(19-30-28)21-31(2)20-24-12-15-32(16-13-24)14-11-23-7-9-27(33-3)10-8-23/h4-10,17-19,24H,11-16,20-21H2,1-3H3
InChIKeyOWNGQVDOWAMDQV-UHFFFAOYSA-N
XLogP4.85
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
2-[4-[[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]phenoxy]ethanol
CID 42463612
1-[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 42094947
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 56700615
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-(quinolin-2-ylmethyl)methanamine
CID 26396180
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethylpyrimidine-5-carboxamide
CID 72928817
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 45177698
1-[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 42240373
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 77090077
5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 99939084
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]methanamine
CID 25293570
1-[2-(3-methoxyphenyl)ethyl]-4-[2-(4-methoxyphenyl)ethyl]piperidine;hydrochloride
CID 127043453

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine (CID 42122231) is 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine is COc1ccc(CCN2CCC(CN(C)Cc3cnc(-c4cccc(C)c4)nc3)CC2)cc1.
What is the InChIKey of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
The InChIKey is OWNGQVDOWAMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-22-5-4-6-26(17-22)28-29-18-25(19-30-28)21-31(2)20-24-12-15-32(16-13-24)14-11-23-7-9-27(33-3)10-8-23/h4-10,17-19,24H,11-16,20-21H2,1-3H3.
What are the key properties of 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine has a molecular weight of 444.62 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine is sourced from PubChem (CID 42122231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).