1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one

C29H54N4O3 — CID 169257464

IUPAC1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one
SMILESCCCC(=O)N1CCN(C(=O)CCCCCCCCCCN2CCN(CC3(COC)CC3)CC2)CC1
InChIInChI=1S/C29H54N4O3/c1-3-12-27(34)32-21-23-33(24-22-32)28(35)13-10-8-6-4-5-7-9-11-16-30-17-19-31(20-18-30)25-29(14-15-29)26-36-2/h3-26H2,1-2H3
InChIKeyVAIGUDYMWYMGHV-UHFFFAOYSA-N
MW506.78 g/mol
LogP4.01
Rot. Bonds17

About 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one

1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one (PubChem CID 169257464) has the molecular formula C29H54N4O3 and a molecular weight of 506.78 g/mol. Its IUPAC name is 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one.

Molecular Properties

Compound Name1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one
PubChem CID169257464
Molecular FormulaC29H54N4O3
Molecular Weight506.78 g/mol
Exact Mass506.42
IUPAC Name1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one
SMILESCCCC(=O)N1CCN(C(=O)CCCCCCCCCCN2CCN(CC3(COC)CC3)CC2)CC1
InChIInChI=1S/C29H54N4O3/c1-3-12-27(34)32-21-23-33(24-22-32)28(35)13-10-8-6-4-5-7-9-11-16-30-17-19-31(20-18-30)25-29(14-15-29)26-36-2/h3-26H2,1-2H3
InChIKeyVAIGUDYMWYMGHV-UHFFFAOYSA-N
XLogP4.01
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 170041976
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CID 43417107
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
1-[4-(2-aminoethyl)piperazin-1-yl]nonan-1-one
CID 65449474
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
ethane;1-(4-ethylpiperazin-1-yl)heptan-1-one
CID 145404569
10-[4-(3-methoxypropyl)piperazin-1-yl]decan-4-one
CID 169229142
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
1-[4-fluoro-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 166113245

Frequently Asked Questions

What is the IUPAC name of 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one?
The IUPAC name of 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one (CID 169257464) is 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one.
What is the SMILES notation for 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one?
The canonical SMILES for 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one is CCCC(=O)N1CCN(C(=O)CCCCCCCCCCN2CCN(CC3(COC)CC3)CC2)CC1.
What is the InChIKey of 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one?
The InChIKey is VAIGUDYMWYMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4O3/c1-3-12-27(34)32-21-23-33(24-22-32)28(35)13-10-8-6-4-5-7-9-11-16-30-17-19-31(20-18-30)25-29(14-15-29)26-36-2/h3-26H2,1-2H3.
What are the key properties of 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one?
1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one has a molecular weight of 506.78 g/mol, XLogP of 4.01, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butanoylpiperazin-1-yl)-11-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]undecan-1-one is sourced from PubChem (CID 169257464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).