2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid

C20H32N4O2 — CID 140991979

IUPAC2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(N2CCNCC2)CCC(CCCNc2ccccn2)CC1
InChIInChI=1S/C20H32N4O2/c25-19(26)16-20(24-14-12-21-13-15-24)8-6-17(7-9-20)4-3-11-23-18-5-1-2-10-22-18/h1-2,5,10,17,21H,3-4,6-9,11-16H2,(H,22,23)(H,25,26)
InChIKeyXVZIBCMVHYHXHP-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.58
Rot. Bonds8

About 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid

2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid (PubChem CID 140991979) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid
PubChem CID140991979
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(N2CCNCC2)CCC(CCCNc2ccccn2)CC1
InChIInChI=1S/C20H32N4O2/c25-19(26)16-20(24-14-12-21-13-15-24)8-6-17(7-9-20)4-3-11-23-18-5-1-2-10-22-18/h1-2,5,10,17,21H,3-4,6-9,11-16H2,(H,22,23)(H,25,26)
InChIKeyXVZIBCMVHYHXHP-UHFFFAOYSA-N
XLogP2.58
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid (CID 140991979) is 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid is O=C(O)CC1(N2CCNCC2)CCC(CCCNc2ccccn2)CC1.
What is the InChIKey of 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid?
The InChIKey is XVZIBCMVHYHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c25-19(26)16-20(24-14-12-21-13-15-24)8-6-17(7-9-20)4-3-11-23-18-5-1-2-10-22-18/h1-2,5,10,17,21H,3-4,6-9,11-16H2,(H,22,23)(H,25,26).
What are the key properties of 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid?
2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid has a molecular weight of 360.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-piperazin-1-yl-4-[3-(pyridin-2-ylamino)propyl]cyclohexyl]acetic acid is sourced from PubChem (CID 140991979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).