1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine

C21H39N3 — CID 177125916

IUPAC1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine
SMILESCC(C)C#CCN1CCN(C2CCN(CCCC(C)C)CC2)CC1
InChIInChI=1S/C21H39N3/c1-19(2)7-5-11-22-13-9-21(10-14-22)24-17-15-23(16-18-24)12-6-8-20(3)4/h19-21H,5,7,9-18H2,1-4H3
InChIKeyCZBQDPBFKYIQLE-UHFFFAOYSA-N
MW333.56 g/mol
LogP3.16
Rot. Bonds6

About 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine

1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine (PubChem CID 177125916) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine.

Molecular Properties

Compound Name1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine
PubChem CID177125916
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine
SMILESCC(C)C#CCN1CCN(C2CCN(CCCC(C)C)CC2)CC1
InChIInChI=1S/C21H39N3/c1-19(2)7-5-11-22-13-9-21(10-14-22)24-17-15-23(16-18-24)12-6-8-20(3)4/h19-21H,5,7,9-18H2,1-4H3
InChIKeyCZBQDPBFKYIQLE-UHFFFAOYSA-N
XLogP3.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-4-methylpentan-1-amine
CID 62556377
N,N-dimethyl-1-(4-methylpent-2-ynyl)piperidin-4-amine
CID 58949437
4-chloro-1-(4-methylpentyl)piperidine
CID 83168582
1-(4-methylpentyl)-4-(2-methylpropyl)piperazine
CID 21131473
1-(4-methylpentyl)-4-(trifluoromethyl)piperidine
CID 142528699
N-methyl-1-(4-methylpentyl)-N-(2-methylpropyl)piperidin-4-amine
CID 138728385
1-methyl-4-[[1-(4-methylpentyl)piperidin-4-yl]methyl]piperidine
CID 177247678
6-(4-cyclopentylpiperazin-1-yl)-N-methylhexan-3-amine
CID 106799730
1-pentyl-4-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 166118536
1-hydroxy-4-(4-methylpentyl)piperazine
CID 59781141
2-[4-(4-methylpentyl)piperazin-1-yl]ethanamine
CID 83155367
1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyrrolidin-3-yl]piperazine
CID 155459870

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine?
The IUPAC name of 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine (CID 177125916) is 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine.
What is the SMILES notation for 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine?
The canonical SMILES for 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine is CC(C)C#CCN1CCN(C2CCN(CCCC(C)C)CC2)CC1.
What is the InChIKey of 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine?
The InChIKey is CZBQDPBFKYIQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3/c1-19(2)7-5-11-22-13-9-21(10-14-22)24-17-15-23(16-18-24)12-6-8-20(3)4/h19-21H,5,7,9-18H2,1-4H3.
What are the key properties of 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine?
1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine has a molecular weight of 333.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine is sourced from PubChem (CID 177125916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).