2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid

C16H20BrN3O2 — CID 122062256

IUPAC2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(c2cccc(Br)c2C#N)CC1
InChIInChI=1S/C16H20BrN3O2/c1-2-19(11-16(21)22)12-6-8-20(9-7-12)15-5-3-4-14(17)13(15)10-18/h3-5,12H,2,6-9,11H2,1H3,(H,21,22)
InChIKeyIFFWRLPZXNMRNA-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.70
Rot. Bonds5

About 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid

2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid (PubChem CID 122062256) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid
PubChem CID122062256
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(c2cccc(Br)c2C#N)CC1
InChIInChI=1S/C16H20BrN3O2/c1-2-19(11-16(21)22)12-6-8-20(9-7-12)15-5-3-4-14(17)13(15)10-18/h3-5,12H,2,6-9,11H2,1H3,(H,21,22)
InChIKeyIFFWRLPZXNMRNA-UHFFFAOYSA-N
XLogP2.70
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid (CID 122062256) is 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(c2cccc(Br)c2C#N)CC1.
What is the InChIKey of 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is IFFWRLPZXNMRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-2-19(11-16(21)22)12-6-8-20(9-7-12)15-5-3-4-14(17)13(15)10-18/h3-5,12H,2,6-9,11H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid?
2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 366.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 122062256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).