5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide

C20H27N4O4+ — CID 149496434

IUPAC5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide
SMILESCOc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)c[nH+]1
InChIInChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/p+1
InChIKeyZGCYVRNZWGUXNQ-UHFFFAOYSA-O
MW387.46 g/mol
LogP1.70
Rot. Bonds9

About 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide

5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide (PubChem CID 149496434) has the molecular formula C20H27N4O4+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide.

Molecular Properties

Compound Name5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide
PubChem CID149496434
Molecular FormulaC20H27N4O4+
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide
SMILESCOc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)c[nH+]1
InChIInChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/p+1
InChIKeyZGCYVRNZWGUXNQ-UHFFFAOYSA-O
XLogP1.70
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-[(2-cyclopentylethylamino)methyl]-2-methoxyphenoxy]-2-pyridinyl]ethenamine
CID 142876543
3-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115639482
2-methoxy-4-[[2-(oxolan-3-yl)ethylamino]methyl]phenol
CID 102671737
2-cyclopentyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 60733205
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43191422
5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid
CID 87560491
3-[[2-(oxolan-3-yl)ethylamino]methyl]benzamide
CID 113415251
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclopentylethanamine
CID 65021377
N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
CID 63934986
6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
CID 87560923
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide?
The IUPAC name of 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide (CID 149496434) is 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide.
What is the SMILES notation for 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide?
The canonical SMILES for 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide is COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(C(N)=O)c[nH+]1.
What is the InChIKey of 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide?
The InChIKey is ZGCYVRNZWGUXNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/p+1.
What are the key properties of 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide?
5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-4-[[2-(oxan-4-yl)ethylamino]methyl]phenoxy]pyrazin-4-ium-2-carboxamide is sourced from PubChem (CID 149496434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).