2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid

C16H31N3O2 — CID 82888447

IUPAC2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid
SMILESCN1CCN(CCN(C)C2(CC(=O)O)CCCCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-17-8-11-19(12-9-17)13-10-18(2)16(14-15(20)21)6-4-3-5-7-16/h3-14H2,1-2H3,(H,20,21)
InChIKeyIQOOECURDWSNLU-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.34
Rot. Bonds6

About 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid

2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid (PubChem CID 82888447) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid
PubChem CID82888447
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid
SMILESCN1CCN(CCN(C)C2(CC(=O)O)CCCCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-17-8-11-19(12-9-17)13-10-18(2)16(14-15(20)21)6-4-3-5-7-16/h3-14H2,1-2H3,(H,20,21)
InChIKeyIQOOECURDWSNLU-UHFFFAOYSA-N
XLogP1.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-[(3-hydroxy-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
CID 79354977
2-[1-[2-ethoxyethyl(methyl)amino]cyclohexyl]acetic acid
CID 65243143
2-[1-[methyl-(1-methylazepan-4-yl)amino]cyclohexyl]acetic acid
CID 65242910
2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
CID 178078829
2-[1-[[3-(ethylamino)-3-oxopropyl]-methylamino]cyclohexyl]acetic acid
CID 65243197
2-[1-(4-methylpiperazin-1-yl)cyclopentyl]acetic acid
CID 65422294
2-[1-[(3-cyano-3-methylbutyl)-methylamino]cyclohexyl]acetic acid
CID 65250824
2-[1-[methyl(2-phenoxyethyl)amino]cyclohexyl]acetic acid
CID 65243426
2-[1-[acetyl(methyl)amino]cyclohexyl]acetic acid
CID 65238588
2-[1-[[2-(ethylcarbamoylamino)-2-oxoethyl]-methylamino]cyclohexyl]acetic acid
CID 65242994
2-[1-[methyl(propanoyl)amino]cyclohexyl]acetic acid
CID 65242914

Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid (CID 82888447) is 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid is CN1CCN(CCN(C)C2(CC(=O)O)CCCCC2)CC1.
What is the InChIKey of 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid?
The InChIKey is IQOOECURDWSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-17-8-11-19(12-9-17)13-10-18(2)16(14-15(20)21)6-4-3-5-7-16/h3-14H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid?
2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid has a molecular weight of 297.44 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 82888447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).