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

C20H32N4O3 — CID 15839390

IUPAC2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(O)CCC(N2CCN(CCCNc3ccncc3)CC2)CC1
InChIInChI=1S/C20H32N4O3/c25-19(26)16-20(27)6-2-18(3-7-20)24-14-12-23(13-15-24)11-1-8-22-17-4-9-21-10-5-17/h4-5,9-10,18,27H,1-3,6-8,11-16H2,(H,21,22)(H,25,26)
InChIKeyOEVJCHUWKSJBRQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.65
Rot. Bonds8

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

2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid (PubChem CID 15839390) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid
PubChem CID15839390
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(O)CCC(N2CCN(CCCNc3ccncc3)CC2)CC1
InChIInChI=1S/C20H32N4O3/c25-19(26)16-20(27)6-2-18(3-7-20)24-14-12-23(13-15-24)11-1-8-22-17-4-9-21-10-5-17/h4-5,9-10,18,27H,1-3,6-8,11-16H2,(H,21,22)(H,25,26)
InChIKeyOEVJCHUWKSJBRQ-UHFFFAOYSA-N
XLogP1.65
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid (CID 15839390) is 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid is O=C(O)CC1(O)CCC(N2CCN(CCCNc3ccncc3)CC2)CC1.
What is the InChIKey of 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
The InChIKey is OEVJCHUWKSJBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c25-19(26)16-20(27)6-2-18(3-7-20)24-14-12-23(13-15-24)11-1-8-22-17-4-9-21-10-5-17/h4-5,9-10,18,27H,1-3,6-8,11-16H2,(H,21,22)(H,25,26).
What are the key properties of 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid?
2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[4-[3-(pyridin-4-ylamino)propyl]piperazin-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 15839390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).