bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine

C50H107FN8 — CID 161217458

IUPACbis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine
SMILESCC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCC(C)(C)CC1.CN1CCC(C)(F)CC1.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C8H17N.C7H14FN.2C7H15N.2C6H13N.C5H11N.C4H9N/c1-8(2)4-6-9(3)7-5-8;1-7(8)3-5-9(2)6-4-7;2*1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-3-2-4-5/h4-7H2,1-3H3;3-6H2,1-2H3;2*7H,3-6H2,1-2H3;2*2-6H2,1H3;2-5H2,1H3;2-4H2,1H3
InChIKeyUXBCSILBLCKYKR-UHFFFAOYSA-N
MW839.46 g/mol
LogP9.11
Rot. Bonds

About bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine

bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine (PubChem CID 161217458) has the molecular formula C50H107FN8 and a molecular weight of 839.46 g/mol. Its IUPAC name is bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine.

Molecular Properties

Compound Namebis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine
PubChem CID161217458
Molecular FormulaC50H107FN8
Molecular Weight839.46 g/mol
Exact Mass838.86
IUPAC Namebis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine
SMILESCC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCC(C)(C)CC1.CN1CCC(C)(F)CC1.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C8H17N.C7H14FN.2C7H15N.2C6H13N.C5H11N.C4H9N/c1-8(2)4-6-9(3)7-5-8;1-7(8)3-5-9(2)6-4-7;2*1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-3-2-4-5/h4-7H2,1-3H3;3-6H2,1-2H3;2*7H,3-6H2,1-2H3;2*2-6H2,1H3;2-5H2,1H3;2-4H2,1H3
InChIKeyUXBCSILBLCKYKR-UHFFFAOYSA-N
XLogP9.11
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.46
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

1,4-Dimethylpiperidine;1-ethyl-4-methylpiperazine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,1,3-trimethylcyclobutane;1,4,4-trimethylpiperidine
CID 157252650
1-(3-Methylbutyl)-3-propan-2-ylpiperidine;bis(1-(3-methylbutyl)-4-propan-2-ylpiperidine);1-(4-methylpentyl)-3-propan-2-ylazetidine;3-propan-2-yl-1-(2,2,4-trimethylpentyl)piperidine;4-propan-2-yl-1-(2,2,4-trimethylpentyl)piperidine
CID 157260003
1-(2-Fluoro-2-methylpropyl)-4-(3-methylbutyl)piperazine;1-(3-methylbutyl)azetidine;1-(3-methylbutyl)aziridine;1-(3-methylbutyl)-4-(2-methylpropyl)piperazine;bis(1-(3-methylbutyl)piperidine);1-(3-methylbutyl)pyrrolidine;1-methyl-4-(3-methylbutyl)piperazine
CID 157293299
1-(3,3-Dimethylbutyl)azetidine;1-(3,3-dimethylbutyl)aziridine;1-(3,3-dimethylbutyl)-4-(2-fluoro-2-methylpropyl)piperazine;1-(3,3-dimethylbutyl)-4-methylpiperazine;1-(3,3-dimethylbutyl)-4-(2-methylpropyl)piperazine;bis(1-(3,3-dimethylbutyl)piperidine);1-(3,3-dimethylbutyl)pyrrolidine;methane
CID 159937529
1,4-Dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine
CID 160962368
Bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;methane;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine
CID 161015276
1-tert-butyl-4-[2-(1-tert-butylazetidin-3-yl)ethyl]piperazine;1-tert-butyl-4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine;1-tert-butyl-4-[[(3R)-1-tert-butylpiperidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[(3S)-1-tert-butylpiperidin-3-yl]methyl]piperazine;(3R)-1-tert-butyl-3-[(4-tert-butylpiperidin-1-yl)methyl]piperidine;4-tert-butyl-1-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine;1,4-ditert-butylpiperidine
CID 167710235

Frequently Asked Questions

What is the IUPAC name of bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine?
The IUPAC name of bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine (CID 161217458) is bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine.
What is the SMILES notation for bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine?
The canonical SMILES for bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine is CC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCC(C)(C)CC1.CN1CCC(C)(F)CC1.CN1CCC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.
What is the InChIKey of bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine?
The InChIKey is UXBCSILBLCKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C7H14FN.2C7H15N.2C6H13N.C5H11N.C4H9N/c1-8(2)4-6-9(3)7-5-8;1-7(8)3-5-9(2)6-4-7;2*1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;1-5-3-2-4-5/h4-7H2,1-3H3;3-6H2,1-2H3;2*7H,3-6H2,1-2H3;2*2-6H2,1H3;2-5H2,1H3;2-4H2,1H3.
What are the key properties of bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine?
bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine has a molecular weight of 839.46 g/mol, XLogP of 9.11, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dimethylpiperidine);4-fluoro-1,4-dimethylpiperidine;1-methylazetidine;bis(1-methylpiperidine);1-methylpyrrolidine;1,4,4-trimethylpiperidine is sourced from PubChem (CID 161217458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).