4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride

C18H31Cl2N3O2 — CID 120939342

IUPAC4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCCN(CC)Cc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-3-21(4-2)13-15-6-5-7-16(12-15)20-17(22)18(14-19)8-10-23-11-9-18;;/h5-7,12H,3-4,8-11,13-14,19H2,1-2H3,(H,20,22);2*1H
InChIKeyLJWHNVPOAVMWHH-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.07
Rot. Bonds7

About 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120939342) has the molecular formula C18H31Cl2N3O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120939342
Molecular FormulaC18H31Cl2N3O2
Molecular Weight392.37 g/mol
Exact Mass391.18
IUPAC Name4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCCN(CC)Cc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.Cl
InChIInChI=1S/C18H29N3O2.2ClH/c1-3-21(4-2)13-15-6-5-7-16(12-15)20-17(22)18(14-19)8-10-23-11-9-18;;/h5-7,12H,3-4,8-11,13-14,19H2,1-2H3,(H,20,22);2*1H
InChIKeyLJWHNVPOAVMWHH-UHFFFAOYSA-N
XLogP3.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
4-(aminomethyl)-N-[[4-(diethylaminomethyl)phenyl]methyl]oxane-4-carboxamide
CID 120938252
4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120934997
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120942112
4-(aminomethyl)-N-[[3-(2-methylbutanoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120923346
4-(aminomethyl)-N-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]oxane-4-carboxamide
CID 120942113
4-(aminomethyl)-N-[3-(cyclohexylsulfanylmethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120933844
4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]oxane-4-carboxamide
CID 120941565
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
CID 120939637

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride (CID 120939342) is 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride is CCN(CC)Cc1cccc(NC(=O)C2(CN)CCOCC2)c1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is LJWHNVPOAVMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2ClH/c1-3-21(4-2)13-15-6-5-7-16(12-15)20-17(22)18(14-19)8-10-23-11-9-18;;/h5-7,12H,3-4,8-11,13-14,19H2,1-2H3,(H,20,22);2*1H.
What are the key properties of 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 392.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(diethylaminomethyl)phenyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120939342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).