1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine

C18H29N3O2 — CID 74245091

IUPAC1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine
SMILESCOc1ccc(CN2CCN(C3CCNC3)CC2)c(OC)c1C
InChIInChI=1S/C18H29N3O2/c1-14-17(22-2)5-4-15(18(14)23-3)13-20-8-10-21(11-9-20)16-6-7-19-12-16/h4-5,16,19H,6-13H2,1-3H3
InChIKeyJSTVUZJSASNIGX-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.49
Rot. Bonds5

About 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine

1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine (PubChem CID 74245091) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine.

Molecular Properties

Compound Name1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine
PubChem CID74245091
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine
SMILESCOc1ccc(CN2CCN(C3CCNC3)CC2)c(OC)c1C
InChIInChI=1S/C18H29N3O2/c1-14-17(22-2)5-4-15(18(14)23-3)13-20-8-10-21(11-9-20)16-6-7-19-12-16/h4-5,16,19H,6-13H2,1-3H3
InChIKeyJSTVUZJSASNIGX-UHFFFAOYSA-N
XLogP1.49
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-3-amine
CID 115118851
1-(4-methylcyclohexyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148357
4-[(2,4-dimethoxy-3-methylphenyl)methyl]thiomorpholine
CID 754053
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208814
(3S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylpiperidine
CID 26458149
1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine
CID 125118230
1-[(1R,3R)-3-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148348
1-[1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 45215133
1-[(1R,2S)-2-methylcyclohexyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148341
1-(1-benzylpiperidin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148359
1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366796
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1376801

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine?
The IUPAC name of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine (CID 74245091) is 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine.
What is the SMILES notation for 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine?
The canonical SMILES for 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine is COc1ccc(CN2CCN(C3CCNC3)CC2)c(OC)c1C.
What is the InChIKey of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine?
The InChIKey is JSTVUZJSASNIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-17(22-2)5-4-15(18(14)23-3)13-20-8-10-21(11-9-20)16-6-7-19-12-16/h4-5,16,19H,6-13H2,1-3H3.
What are the key properties of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine?
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine has a molecular weight of 319.45 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-pyrrolidin-3-ylpiperazine is sourced from PubChem (CID 74245091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).