(2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine

C24H48N4 — CID 174276314

IUPAC(2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine
SMILESCCCCCC(C)N1CCC(N2CCC(CN3CCN(C)[C@@H](C)C3)CC2)CC1
InChIInChI=1S/C24H48N4/c1-5-6-7-8-21(2)27-15-11-24(12-16-27)28-13-9-23(10-14-28)20-26-18-17-25(4)22(3)19-26/h21-24H,5-20H2,1-4H3/t21?,22-/m0/s1
InChIKeyCCVWHJZISSFGJF-KEKNWZKVSA-N
MW392.68 g/mol
LogP3.77
Rot. Bonds8

About (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine

(2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine (PubChem CID 174276314) has the molecular formula C24H48N4 and a molecular weight of 392.68 g/mol. Its IUPAC name is (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine.

Molecular Properties

Compound Name(2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine
PubChem CID174276314
Molecular FormulaC24H48N4
Molecular Weight392.68 g/mol
Exact Mass392.39
IUPAC Name(2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine
SMILESCCCCCC(C)N1CCC(N2CCC(CN3CCN(C)[C@@H](C)C3)CC2)CC1
InChIInChI=1S/C24H48N4/c1-5-6-7-8-21(2)27-15-11-24(12-16-27)28-13-9-23(10-14-28)20-26-18-17-25(4)22(3)19-26/h21-24H,5-20H2,1-4H3/t21?,22-/m0/s1
InChIKeyCCVWHJZISSFGJF-KEKNWZKVSA-N
XLogP3.77
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-4-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 166118536
1-propan-2-yl-4-[[4-(4-propan-2-ylpiperidin-1-yl)piperidin-1-yl]methyl]piperidine
CID 168786072
1-propan-2-yl-4-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]azepane
CID 177124057
N-propyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pentan-1-amine
CID 63009584
1-heptan-2-yl-4-methylpiperazine;1-methyl-4-pentylpiperazine
CID 143197605
1-hexan-2-yl-4-propan-2-ylpiperidine
CID 67564256
4-[2-(1-butan-2-ylpiperidin-4-yl)ethyl]-2-methyl-1-propylpiperazine
CID 154670454
N-methyl-1-(1-octan-2-ylpyrrolidin-3-yl)methanamine
CID 62511473
4-(3-methylpyrrolidin-1-yl)-1-[(1-propylpiperidin-4-yl)methyl]piperidine
CID 170063897
2,6-dimethyl-1-propan-2-yl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine
CID 167417683
1-dodecan-2-ylpyrrolidine
CID 70871228
ethane;(2S)-1-ethyl-2-methyl-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 165138024

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine?
The IUPAC name of (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine (CID 174276314) is (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine.
What is the SMILES notation for (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine?
The canonical SMILES for (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine is CCCCCC(C)N1CCC(N2CCC(CN3CCN(C)[C@@H](C)C3)CC2)CC1.
What is the InChIKey of (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine?
The InChIKey is CCVWHJZISSFGJF-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H48N4/c1-5-6-7-8-21(2)27-15-11-24(12-16-27)28-13-9-23(10-14-28)20-26-18-17-25(4)22(3)19-26/h21-24H,5-20H2,1-4H3/t21?,22-/m0/s1.
What are the key properties of (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine?
(2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine has a molecular weight of 392.68 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[1-(1-heptan-2-ylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-dimethylpiperazine is sourced from PubChem (CID 174276314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).