2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid

C19H30N4O3 — CID 67640914

IUPAC2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid
SMILESCCC1CCN(C2CCC(O)(CC(=O)O)CC2)C(Nc2ccnnc2)C1
InChIInChI=1S/C19H30N4O3/c1-2-14-6-10-23(17(11-14)22-15-5-9-20-21-13-15)16-3-7-19(26,8-4-16)12-18(24)25/h5,9,13-14,16-17,26H,2-4,6-8,10-12H2,1H3,(H,20,22)(H,24,25)
InChIKeyALKBPVLZPMSSIJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid

2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 67640914) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid
PubChem CID67640914
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid
SMILESCCC1CCN(C2CCC(O)(CC(=O)O)CC2)C(Nc2ccnnc2)C1
InChIInChI=1S/C19H30N4O3/c1-2-14-6-10-23(17(11-14)22-15-5-9-20-21-13-15)16-3-7-19(26,8-4-16)12-18(24)25/h5,9,13-14,16-17,26H,2-4,6-8,10-12H2,1H3,(H,20,22)(H,24,25)
InChIKeyALKBPVLZPMSSIJ-UHFFFAOYSA-N
XLogP2.48
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid (CID 67640914) is 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid is CCC1CCN(C2CCC(O)(CC(=O)O)CC2)C(Nc2ccnnc2)C1.
What is the InChIKey of 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid?
The InChIKey is ALKBPVLZPMSSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-2-14-6-10-23(17(11-14)22-15-5-9-20-21-13-15)16-3-7-19(26,8-4-16)12-18(24)25/h5,9,13-14,16-17,26H,2-4,6-8,10-12H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid?
2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 362.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-ethyl-2-(pyridazin-4-ylamino)piperidin-1-yl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 67640914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).