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

C20H32N4O2 — CID 15839387

IUPAC2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(N2CCN(CCCNc3ccncc3)CC2)CC1
InChIInChI=1S/C20H32N4O2/c25-20(26)16-17-2-4-19(5-3-17)24-14-12-23(13-15-24)11-1-8-22-18-6-9-21-10-7-18/h6-7,9-10,17,19H,1-5,8,11-16H2,(H,21,22)(H,25,26)
InChIKeyOBHPPXRHWHRFEP-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.53
Rot. Bonds8

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

2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid (PubChem CID 15839387) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid
PubChem CID15839387
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(N2CCN(CCCNc3ccncc3)CC2)CC1
InChIInChI=1S/C20H32N4O2/c25-20(26)16-17-2-4-19(5-3-17)24-14-12-23(13-15-24)11-1-8-22-18-6-9-21-10-7-18/h6-7,9-10,17,19H,1-5,8,11-16H2,(H,21,22)(H,25,26)
InChIKeyOBHPPXRHWHRFEP-UHFFFAOYSA-N
XLogP2.53
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 216230
CID 216230
CID 10598742
CID 10598742
CID 44366077
CID 44366077
CID 216231
CID 216231
CID 9953718
CID 9953718
CID 5210552
CID 5210552
CID 10549838
CID 10549838
CID 44459508
CID 44459508
CID 44459610
CID 44459610
CID 44459630
CID 44459630
CID 44459765
CID 44459765
CID 10693286
CID 10693286

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid (CID 15839387) is 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid is O=C(O)CC1CCC(N2CCN(CCCNc3ccncc3)CC2)CC1.
What is the InChIKey of 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
The InChIKey is OBHPPXRHWHRFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c25-20(26)16-17-2-4-19(5-3-17)24-14-12-23(13-15-24)11-1-8-22-18-6-9-21-10-7-18/h6-7,9-10,17,19H,1-5,8,11-16H2,(H,21,22)(H,25,26).
What are the key properties of 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid has a molecular weight of 360.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 15839387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).