2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide

C21H30N4O4 — CID 42856451

IUPAC2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCN(C)C(=O)c1coc(CN2CCN(Cc3cccc(OC)c3O)CC2)n1
InChIInChI=1S/C21H30N4O4/c1-4-8-23(2)21(27)17-15-29-19(22-17)14-25-11-9-24(10-12-25)13-16-6-5-7-18(28-3)20(16)26/h5-7,15,26H,4,8-14H2,1-3H3
InChIKeyQDOKZMCBKSBUFA-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.19
Rot. Bonds8

About 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide

2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide (PubChem CID 42856451) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
PubChem CID42856451
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCN(C)C(=O)c1coc(CN2CCN(Cc3cccc(OC)c3O)CC2)n1
InChIInChI=1S/C21H30N4O4/c1-4-8-23(2)21(27)17-15-29-19(22-17)14-25-11-9-24(10-12-25)13-16-6-5-7-18(28-3)20(16)26/h5-7,15,26H,4,8-14H2,1-3H3
InChIKeyQDOKZMCBKSBUFA-UHFFFAOYSA-N
XLogP2.19
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide (CID 42856451) is 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide is CCCN(C)C(=O)c1coc(CN2CCN(Cc3cccc(OC)c3O)CC2)n1.
What is the InChIKey of 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
The InChIKey is QDOKZMCBKSBUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-8-23(2)21(27)17-15-29-19(22-17)14-25-11-9-24(10-12-25)13-16-6-5-7-18(28-3)20(16)26/h5-7,15,26H,4,8-14H2,1-3H3.
What are the key properties of 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide?
2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42856451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).