2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol

C21H30N4O2 — CID 54133541

IUPAC2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol
SMILESCCN(CC)c1ccc(N2CCN(Cc3cc(OC)ccc3O)CC2)nc1
InChIInChI=1S/C21H30N4O2/c1-4-24(5-2)18-6-9-21(22-15-18)25-12-10-23(11-13-25)16-17-14-19(27-3)7-8-20(17)26/h6-9,14-15,26H,4-5,10-13,16H2,1-3H3
InChIKeyNWBCAZXOEHARHF-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.96
Rot. Bonds7

About 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol

2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol (PubChem CID 54133541) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol
PubChem CID54133541
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol
SMILESCCN(CC)c1ccc(N2CCN(Cc3cc(OC)ccc3O)CC2)nc1
InChIInChI=1S/C21H30N4O2/c1-4-24(5-2)18-6-9-21(22-15-18)25-12-10-23(11-13-25)16-17-14-19(27-3)7-8-20(17)26/h6-9,14-15,26H,4-5,10-13,16H2,1-3H3
InChIKeyNWBCAZXOEHARHF-UHFFFAOYSA-N
XLogP2.96
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol (CID 54133541) is 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol is CCN(CC)c1ccc(N2CCN(Cc3cc(OC)ccc3O)CC2)nc1.
What is the InChIKey of 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol?
The InChIKey is NWBCAZXOEHARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-4-24(5-2)18-6-9-21(22-15-18)25-12-10-23(11-13-25)16-17-14-19(27-3)7-8-20(17)26/h6-9,14-15,26H,4-5,10-13,16H2,1-3H3.
What are the key properties of 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol?
2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol has a molecular weight of 370.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-4-methoxyphenol is sourced from PubChem (CID 54133541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).