4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride

C20H33Cl2N3O3 — CID 120942112

IUPAC4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCC1CN(Cc2cccc(NC(=O)C3(CN)CCOCC3)c2)CC(C)O1.Cl.Cl
InChIInChI=1S/C20H31N3O3.2ClH/c1-15-11-23(12-16(2)26-15)13-17-4-3-5-18(10-17)22-19(24)20(14-21)6-8-25-9-7-20;;/h3-5,10,15-16H,6-9,11-14,21H2,1-2H3,(H,22,24);2*1H
InChIKeyXCPVJDKJSUTVGF-UHFFFAOYSA-N
MW434.41 g/mol
LogP2.83
Rot. Bonds5

About 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120942112) has the molecular formula C20H33Cl2N3O3 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120942112
Molecular FormulaC20H33Cl2N3O3
Molecular Weight434.41 g/mol
Exact Mass433.19
IUPAC Name4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCC1CN(Cc2cccc(NC(=O)C3(CN)CCOCC3)c2)CC(C)O1.Cl.Cl
InChIInChI=1S/C20H31N3O3.2ClH/c1-15-11-23(12-16(2)26-15)13-17-4-3-5-18(10-17)22-19(24)20(14-21)6-8-25-9-7-20;;/h3-5,10,15-16H,6-9,11-14,21H2,1-2H3,(H,22,24);2*1H
InChIKeyXCPVJDKJSUTVGF-UHFFFAOYSA-N
XLogP2.83
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide
CID 120942113
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939342
1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120939593
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938867
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120933844
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride (CID 120942112) is 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride is CC1CN(Cc2cccc(NC(=O)C3(CN)CCOCC3)c2)CC(C)O1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is XCPVJDKJSUTVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.2ClH/c1-15-11-23(12-16(2)26-15)13-17-4-3-5-18(10-17)22-19(24)20(14-21)6-8-25-9-7-20;;/h3-5,10,15-16H,6-9,11-14,21H2,1-2H3,(H,22,24);2*1H.
What are the key properties of 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 434.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120942112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).