ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine

C40H70N4 — CID 171070146

IUPACethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine
SMILESCC.CC.CC.Cc1ccc(C2CCN(CC3CCN(C)CC3)C2)cc1.c1ccc(N2CCC(CN3CCCCC3)C2)cc1
InChIInChI=1S/C18H28N2.C16H24N2.3C2H6/c1-15-3-5-17(6-4-15)18-9-12-20(14-18)13-16-7-10-19(2)11-8-16;1-3-7-16(8-4-1)18-12-9-15(14-18)13-17-10-5-2-6-11-17;3*1-2/h3-6,16,18H,7-14H2,1-2H3;1,3-4,7-8,15H,2,5-6,9-14H2;3*1-2H3
InChIKeyODQDZYHPLPUQKL-UHFFFAOYSA-N
MW607.03 g/mol
LogP9.20
Rot. Bonds6

About ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine

ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine (PubChem CID 171070146) has the molecular formula C40H70N4 and a molecular weight of 607.03 g/mol. Its IUPAC name is ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine.

Molecular Properties

Compound Nameethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine
PubChem CID171070146
Molecular FormulaC40H70N4
Molecular Weight607.03 g/mol
Exact Mass606.56
IUPAC Nameethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine
SMILESCC.CC.CC.Cc1ccc(C2CCN(CC3CCN(C)CC3)C2)cc1.c1ccc(N2CCC(CN3CCCCC3)C2)cc1
InChIInChI=1S/C18H28N2.C16H24N2.3C2H6/c1-15-3-5-17(6-4-15)18-9-12-20(14-18)13-16-7-10-19(2)11-8-16;1-3-7-16(8-4-1)18-12-9-15(14-18)13-17-10-5-2-6-11-17;3*1-2/h3-6,16,18H,7-14H2,1-2H3;1,3-4,7-8,15H,2,5-6,9-14H2;3*1-2H3
InChIKeyODQDZYHPLPUQKL-UHFFFAOYSA-N
XLogP9.20
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.03
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine
CID 171069499
ethane;1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperidine
CID 171070213
1-tert-butyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
CID 171429424
1-(cyclopentylmethyl)-3-[4-(4-methylphenyl)phenyl]piperidine
CID 155742728
butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine
CID 171069804
1-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide
CID 127267019
ethane;4-[(3-ethylazetidin-1-yl)methyl]-1-phenylpiperidine
CID 171069599
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
1-[(1-methylpiperidin-4-yl)methyl]-4-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 171070266
2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]quinazolin-4-amine
CID 154857857
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine?
The IUPAC name of ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine (CID 171070146) is ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine.
What is the SMILES notation for ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine?
The canonical SMILES for ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine is CC.CC.CC.Cc1ccc(C2CCN(CC3CCN(C)CC3)C2)cc1.c1ccc(N2CCC(CN3CCCCC3)C2)cc1.
What is the InChIKey of ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine?
The InChIKey is ODQDZYHPLPUQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2.C16H24N2.3C2H6/c1-15-3-5-17(6-4-15)18-9-12-20(14-18)13-16-7-10-19(2)11-8-16;1-3-7-16(8-4-1)18-12-9-15(14-18)13-17-10-5-2-6-11-17;3*1-2/h3-6,16,18H,7-14H2,1-2H3;1,3-4,7-8,15H,2,5-6,9-14H2;3*1-2H3.
What are the key properties of ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine?
ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine has a molecular weight of 607.03 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[[3-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine;1-[(1-phenylpyrrolidin-3-yl)methyl]piperidine is sourced from PubChem (CID 171070146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).