2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid

C18H33NO2 — CID 65243102

IUPAC2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid
SMILESCCC1CCCC(N(C)C2(CC(=O)O)CCCCC2)CC1
InChIInChI=1S/C18H33NO2/c1-3-15-8-7-9-16(11-10-15)19(2)18(14-17(20)21)12-5-4-6-13-18/h15-16H,3-14H2,1-2H3,(H,20,21)
InChIKeySTPIULJAHAAERJ-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.45
Rot. Bonds5

About 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid

2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid (PubChem CID 65243102) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid
PubChem CID65243102
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid
SMILESCCC1CCCC(N(C)C2(CC(=O)O)CCCCC2)CC1
InChIInChI=1S/C18H33NO2/c1-3-15-8-7-9-16(11-10-15)19(2)18(14-17(20)21)12-5-4-6-13-18/h15-16H,3-14H2,1-2H3,(H,20,21)
InChIKeySTPIULJAHAAERJ-UHFFFAOYSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid (CID 65243102) is 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid is CCC1CCCC(N(C)C2(CC(=O)O)CCCCC2)CC1.
What is the InChIKey of 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid?
The InChIKey is STPIULJAHAAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-3-15-8-7-9-16(11-10-15)19(2)18(14-17(20)21)12-5-4-6-13-18/h15-16H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid?
2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid has a molecular weight of 295.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethylcycloheptyl)-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 65243102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).