1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane

C49H98N10 — CID 162741990

IUPAC1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane
SMILESCCCC(CCC)CN1CC(CCN)(CC[C@@H]2CN(CC3CCN(C)CC3)CC23CCNCC3)C1.CCN1CCNCC1.CN1CCC(CN2CC3(CCNC3)C2)CC1
InChIInChI=1S/C30H59N5.C13H25N3.C6H14N2/c1-4-6-26(7-5-2)21-35-23-29(24-35,12-15-31)11-8-28-22-34(20-27-9-18-33(3)19-10-27)25-30(28)13-16-32-17-14-30;1-15-6-2-12(3-7-15)8-16-10-13(11-16)4-5-14-9-13;1-2-8-5-3-7-4-6-8/h26-28,32H,4-25,31H2,1-3H3;12,14H,2-11H2,1H3;7H,2-6H2,1H3/t28-;;/m1../s1
InChIKeySJFLZOMNEXOKSE-QDSLRZTOSA-N
MW827.39 g/mol
LogP4.81
Rot. Bonds16

About 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane

1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane (PubChem CID 162741990) has the molecular formula C49H98N10 and a molecular weight of 827.39 g/mol. Its IUPAC name is 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane
PubChem CID162741990
Molecular FormulaC49H98N10
Molecular Weight827.39 g/mol
Exact Mass826.80
IUPAC Name1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane
SMILESCCCC(CCC)CN1CC(CCN)(CC[C@@H]2CN(CC3CCN(C)CC3)CC23CCNCC3)C1.CCN1CCNCC1.CN1CCC(CN2CC3(CCNC3)C2)CC1
InChIInChI=1S/C30H59N5.C13H25N3.C6H14N2/c1-4-6-26(7-5-2)21-35-23-29(24-35,12-15-31)11-8-28-22-34(20-27-9-18-33(3)19-10-27)25-30(28)13-16-32-17-14-30;1-15-6-2-12(3-7-15)8-16-10-13(11-16)4-5-14-9-13;1-2-8-5-3-7-4-6-8/h26-28,32H,4-25,31H2,1-3H3;12,14H,2-11H2,1H3;7H,2-6H2,1H3/t28-;;/m1../s1
InChIKeySJFLZOMNEXOKSE-QDSLRZTOSA-N
XLogP4.81
TPSA81.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.39
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane with MolForge

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Related Compounds

2-(3-tert-butylazetidin-1-yl)-N,N-dimethylethanamine;4-(3-tert-butylazetidin-1-yl)-1-methylpiperidine;1-butyl-3-tert-butylazetidine;bis(tert-butylcyclobutane);tert-butylcyclohexane;4-tert-butyl-1-cyclohexylpiperidine;tert-butylcyclopentane;3-tert-butyl-1-methylazetidine;4-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpyrrolidine;4-tert-butyl-1-propylpiperidine;N-(3,3-dimethylbutyl)-N,1-dimethylazetidin-3-amine;1-(3,3-dimethylbutyl)-4-methylpiperazine;1-(3,3-dimethylbutyl)piperazine;1-(3,3-dimethylbutyl)piperidine;bis(2,2-dimethylpentane);3-(2,2-dimethylpropyl)-1-methylazetidine;N,N,3,3-tetramethylbutan-1-amine;N,3,3-trimethylbutan-1-amine
CID 157751354
2-Tert-butylazetidine;3-tert-butylazetidine;2-tert-butylpiperidine;3-tert-butylpiperidine;4-tert-butylpiperidine;2-tert-butylpyrrolidine;3-tert-butylpyrrolidine
CID 158263077
2-Tert-butyl-2-azaspiro[3.4]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;2-tert-butyl-2,7-diazaspiro[3.5]nonane;2-tert-butyl-2,8-diazaspiro[3.5]nonane;7-tert-butyl-2,7-diazaspiro[3.5]nonane;2-tert-butyl-2,5-diazaspiro[3.4]octane;2-tert-butyl-2,7-diazaspiro[3.4]octane;3-tert-butyl-3,9-diazaspiro[5.5]undecane;9-tert-butyl-1,9-diazaspiro[5.5]undecane
CID 161013570
Methane;tris(1-propan-2-ylazetidine);propan-2-ylcyclohexane;propan-2-ylcyclopentane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine
CID 161260674
Tris(1-propan-2-ylazetidine);propan-2-ylcyclohexane;propan-2-ylcyclopentane;1-propan-2-ylpiperazine;bis(1-propan-2-ylpiperidine);1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine
CID 164154330
7-[8-(2,6-Diazaspiro[3.4]octan-6-yl)-7-(2,7-diazaspiro[3.4]octan-2-yl)-2,5,7,8-tetramethyl-5-piperazin-1-yldecan-2-yl]-2,7-diazaspiro[3.5]nonane
CID 170142862

Frequently Asked Questions

What is the IUPAC name of 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
The IUPAC name of 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane (CID 162741990) is 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane is CCCC(CCC)CN1CC(CCN)(CC[C@@H]2CN(CC3CCN(C)CC3)CC23CCNCC3)C1.CCN1CCNCC1.CN1CCC(CN2CC3(CCNC3)C2)CC1.
What is the InChIKey of 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
The InChIKey is SJFLZOMNEXOKSE-QDSLRZTOSA-N. The full InChI is InChI=1S/C30H59N5.C13H25N3.C6H14N2/c1-4-6-26(7-5-2)21-35-23-29(24-35,12-15-31)11-8-28-22-34(20-27-9-18-33(3)19-10-27)25-30(28)13-16-32-17-14-30;1-15-6-2-12(3-7-15)8-16-10-13(11-16)4-5-14-9-13;1-2-8-5-3-7-4-6-8/h26-28,32H,4-25,31H2,1-3H3;12,14H,2-11H2,1H3;7H,2-6H2,1H3/t28-;;/m1../s1.
What are the key properties of 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane?
1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane has a molecular weight of 827.39 g/mol, XLogP of 4.81, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpiperazine;2-[3-[2-[(4S)-2-[(1-methylpiperidin-4-yl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]ethyl]-1-(2-propylpentyl)azetidin-3-yl]ethanamine;2-[(1-methylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 162741990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).