1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine

C33H70N4 — CID 159833338

IUPAC1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine
SMILESCC(C)CCCN1CCCC1.CC(C)CCCN1CCCCC1.CCN1CCN(CCCC(C)C)CC1
InChIInChI=1S/C12H26N2.C11H23N.C10H21N/c1-4-13-8-10-14(11-9-13)7-5-6-12(2)3;1-11(2)7-6-10-12-8-4-3-5-9-12;1-10(2)6-5-9-11-7-3-4-8-11/h12H,4-11H2,1-3H3;11H,3-10H2,1-2H3;10H,3-9H2,1-2H3
InChIKeyNNSSAVNLGPMXCG-UHFFFAOYSA-N
MW522.95 g/mol
LogP7.49
Rot. Bonds13

About 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine

1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine (PubChem CID 159833338) has the molecular formula C33H70N4 and a molecular weight of 522.95 g/mol. Its IUPAC name is 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine.

Molecular Properties

Compound Name1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine
PubChem CID159833338
Molecular FormulaC33H70N4
Molecular Weight522.95 g/mol
Exact Mass522.56
IUPAC Name1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine
SMILESCC(C)CCCN1CCCC1.CC(C)CCCN1CCCCC1.CCN1CCN(CCCC(C)C)CC1
InChIInChI=1S/C12H26N2.C11H23N.C10H21N/c1-4-13-8-10-14(11-9-13)7-5-6-12(2)3;1-11(2)7-6-10-12-8-4-3-5-9-12;1-10(2)6-5-9-11-7-3-4-8-11/h12H,4-11H2,1-3H3;11H,3-10H2,1-2H3;10H,3-9H2,1-2H3
InChIKeyNNSSAVNLGPMXCG-UHFFFAOYSA-N
XLogP7.49
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine?
The IUPAC name of 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine (CID 159833338) is 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine.
What is the SMILES notation for 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine?
The canonical SMILES for 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine is CC(C)CCCN1CCCC1.CC(C)CCCN1CCCCC1.CCN1CCN(CCCC(C)C)CC1.
What is the InChIKey of 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine?
The InChIKey is NNSSAVNLGPMXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2.C11H23N.C10H21N/c1-4-13-8-10-14(11-9-13)7-5-6-12(2)3;1-11(2)7-6-10-12-8-4-3-5-9-12;1-10(2)6-5-9-11-7-3-4-8-11/h12H,4-11H2,1-3H3;11H,3-10H2,1-2H3;10H,3-9H2,1-2H3.
What are the key properties of 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine?
1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine has a molecular weight of 522.95 g/mol, XLogP of 7.49, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methylpentyl)piperazine;1-(4-methylpentyl)piperidine;1-(4-methylpentyl)pyrrolidine is sourced from PubChem (CID 159833338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).