4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride

C18H28Cl2N4O4 — CID 120940470

About 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120940470) has the molecular formula C18H28Cl2N4O4 and a molecular weight of 435.35 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride
• PubChem CID: 120940470
• Molecular Formula: C18H28Cl2N4O4
• Molecular Weight: 435.35 g/mol
• Exact Mass: 434.15
• IUPAC Name: 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride
• SMILES: CN(C)CCn1c(=O)oc2ccc(NC(=O)C3(CN)CCOCC3)cc21.Cl.Cl
• InChI: InChI=1S/C18H26N4O4.2ClH/c1-21(2)7-8-22-14-11-13(3-4-15(14)26-17(22)24)20-16(23)18(12-19)5-9-25-10-6-18;;/h3-4,11H,5-10,12,19H2,1-2H3,(H,20,23);2*1H
• InChIKey: SBDZXXYMSNXDCD-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.35
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride?

The IUPAC name of 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride (CID 120940470) is 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride.

What is the SMILES notation for 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride?

The canonical SMILES for 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride is CN(C)CCn1c(=O)oc2ccc(NC(=O)C3(CN)CCOCC3)cc21.Cl.Cl.

What is the InChIKey of 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride?

The InChIKey is SBDZXXYMSNXDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4.2ClH/c1-21(2)7-8-22-14-11-13(3-4-15(14)26-17(22)24)20-16(23)18(12-19)5-9-25-10-6-18;;/h3-4,11H,5-10,12,19H2,1-2H3,(H,20,23);2*1H.

What are the key properties of 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride?

4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 435.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120940470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).