1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone

C19H19ClN6O3 — CID 3402504

IUPAC1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N1CCOC(COc2cccnc2Cl)C1
InChIInChI=1S/C19H19ClN6O3/c20-18-16(7-4-8-21-18)29-13-15-11-25(9-10-28-15)17(27)12-26-23-19(22-24-26)14-5-2-1-3-6-14/h1-8,15H,9-13H2
InChIKeyLWTWVYWDCHEZFZ-UHFFFAOYSA-N
MW414.85 g/mol
LogP1.69
Rot. Bonds6

About 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone

1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 3402504) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID3402504
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC Name1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N1CCOC(COc2cccnc2Cl)C1
InChIInChI=1S/C19H19ClN6O3/c20-18-16(7-4-8-21-18)29-13-15-11-25(9-10-28-15)17(27)12-26-23-19(22-24-26)14-5-2-1-3-6-14/h1-8,15H,9-13H2
InChIKeyLWTWVYWDCHEZFZ-UHFFFAOYSA-N
XLogP1.69
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(5-phenyltetrazol-2-yl)-1-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]morpholin-4-yl]ethanone
CID 3736388
(2-chloro-3-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92758229
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 9262794
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87680787
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methanone
CID 4988485
(2E)-1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(furan-2-yl)-2-methoxyiminoethanone
CID 74227391
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
CID 3751246
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
CID 3765705
1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 134813320
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 119545660
3-[(3R)-1-[2-(5-phenyltetrazol-2-yl)acetyl]piperidin-3-yl]propanoic acid
CID 124701783

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 3402504) is 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone is O=C(Cn1nnc(-c2ccccc2)n1)N1CCOC(COc2cccnc2Cl)C1.
What is the InChIKey of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is LWTWVYWDCHEZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c20-18-16(7-4-8-21-18)29-13-15-11-25(9-10-28-15)17(27)12-26-23-19(22-24-26)14-5-2-1-3-6-14/h1-8,15H,9-13H2.
What are the key properties of 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 414.85 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 3402504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).