butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal

C34H75N3O2 — CID 177203645

IUPACbutane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal
SMILESC=C(C)C.CC.CC.CCC=O.CCCC.COCCN1CCN(C(C)(C)CC(C)(C)C2CCNCC2)CC1
InChIInChI=1S/C19H39N3O.C4H8.C4H10.C3H6O.2C2H6/c1-18(2,17-6-8-20-9-7-17)16-19(3,4)22-12-10-21(11-13-22)14-15-23-5;1-4(2)3;1-3-4-2;1-2-3-4;2*1-2/h17,20H,6-16H2,1-5H3;1H2,2-3H3;3-4H2,1-2H3;3H,2H2,1H3;2*1-2H3
InChIKeyRUDLNJURMHTVGX-UHFFFAOYSA-N
MW557.99 g/mol
LogP8.48
Rot. Bonds9

About butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal

butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal (PubChem CID 177203645) has the molecular formula C34H75N3O2 and a molecular weight of 557.99 g/mol. Its IUPAC name is butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal.

Molecular Properties

Compound Namebutane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal
PubChem CID177203645
Molecular FormulaC34H75N3O2
Molecular Weight557.99 g/mol
Exact Mass557.59
IUPAC Namebutane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal
SMILESC=C(C)C.CC.CC.CCC=O.CCCC.COCCN1CCN(C(C)(C)CC(C)(C)C2CCNCC2)CC1
InChIInChI=1S/C19H39N3O.C4H8.C4H10.C3H6O.2C2H6/c1-18(2,17-6-8-20-9-7-17)16-19(3,4)22-12-10-21(11-13-22)14-15-23-5;1-4(2)3;1-3-4-2;1-2-3-4;2*1-2/h17,20H,6-16H2,1-5H3;1H2,2-3H3;3-4H2,1-2H3;3H,2H2,1H3;2*1-2H3
InChIKeyRUDLNJURMHTVGX-UHFFFAOYSA-N
XLogP8.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.99
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-dimethyl-4-(1-propan-2-ylpiperidin-4-yl)pentan-2-yl]-4-(2-methoxyethyl)piperazine
CID 177062081
4-(4-methoxy-2,4-dimethylpentan-2-yl)piperidine
CID 146180746
2-amino-1-[4-(2-methoxyethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119838581
ethane;4-ethyl-1-(2-methoxyethyl)piperidine
CID 177021605
ethane;1-(2-methoxyethyl)-4-methylpiperazine;methylcyclopropane
CID 144800701
2,2-dimethylpropane;ethane;N-[1-(2-methoxyethyl)piperidin-4-yl]acetamide
CID 143432869
2-piperidin-4-ylpropan-2-yl (Z)-hex-3-enoate
CID 155075694
1-tert-butyl-4-(2-methoxyethyl)piperazine;1-(1-tert-butylpiperidin-3-yl)ethenamine
CID 162256772
1-methoxypropane;propanal
CID 142927001
2-methyl-2-(4-methylpiperazin-1-yl)-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79708398
N-ethyl-N-(2-methoxyethyl)-2-methyl-2-piperazin-1-ylpropan-1-amine
CID 80551240
1-[2,5-dimethyl-5-[4-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]hexan-2-yl]-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
CID 146526531

Frequently Asked Questions

What is the IUPAC name of butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal?
The IUPAC name of butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal (CID 177203645) is butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal.
What is the SMILES notation for butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal?
The canonical SMILES for butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal is C=C(C)C.CC.CC.CCC=O.CCCC.COCCN1CCN(C(C)(C)CC(C)(C)C2CCNCC2)CC1.
What is the InChIKey of butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal?
The InChIKey is RUDLNJURMHTVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O.C4H8.C4H10.C3H6O.2C2H6/c1-18(2,17-6-8-20-9-7-17)16-19(3,4)22-12-10-21(11-13-22)14-15-23-5;1-4(2)3;1-3-4-2;1-2-3-4;2*1-2/h17,20H,6-16H2,1-5H3;1H2,2-3H3;3-4H2,1-2H3;3H,2H2,1H3;2*1-2H3.
What are the key properties of butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal?
butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal has a molecular weight of 557.99 g/mol, XLogP of 8.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-(2,4-dimethyl-4-piperidin-4-ylpentan-2-yl)-4-(2-methoxyethyl)piperazine;ethane;2-methylprop-1-ene;propanal is sourced from PubChem (CID 177203645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).