4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride

C20H27Cl2N3O3 — CID 120939703

IUPAC4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride
SMILESCCc1cccc(Oc2ccc(NC(=O)C3(CN)CCOCC3)cn2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-2-15-4-3-5-17(12-15)26-18-7-6-16(13-22-18)23-19(24)20(14-21)8-10-25-11-9-20;;/h3-7,12-13H,2,8-11,14,21H2,1H3,(H,23,24);2*1H
InChIKeyLNHDTUXWBUYQCL-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.97
Rot. Bonds6

About 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120939703) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120939703
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride
SMILESCCc1cccc(Oc2ccc(NC(=O)C3(CN)CCOCC3)cn2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-2-15-4-3-5-17(12-15)26-18-7-6-16(13-22-18)23-19(24)20(14-21)8-10-25-11-9-20;;/h3-7,12-13H,2,8-11,14,21H2,1H3,(H,23,24);2*1H
InChIKeyLNHDTUXWBUYQCL-UHFFFAOYSA-N
XLogP3.97
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]oxane-4-carboxamide
CID 120939094
4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
CID 120932465
4-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxane-4-carboxamide
CID 120926677
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
4-(aminomethyl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]oxane-4-carboxamide;hydrochloride
CID 120922910
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid
CID 115439810
4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
N-[6-(3-ethylphenoxy)-3-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119858535
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
1-(aminomethyl)-N-(6-methoxy-3-pyridinyl)cyclopentane-1-carboxamide
CID 55037854

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride (CID 120939703) is 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride is CCc1cccc(Oc2ccc(NC(=O)C3(CN)CCOCC3)cn2)c1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is LNHDTUXWBUYQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.2ClH/c1-2-15-4-3-5-17(12-15)26-18-7-6-16(13-22-18)23-19(24)20(14-21)8-10-25-11-9-20;;/h3-7,12-13H,2,8-11,14,21H2,1H3,(H,23,24);2*1H.
What are the key properties of 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[6-(3-ethylphenoxy)-3-pyridinyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120939703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).