N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide

C18H26BrN3O3 — CID 164858180

IUPACN-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide
SMILESCC(=O)N(/C(N)=C/NCC1OCC(C)(C)CO1)c1cc(Br)ccc1C
InChIInChI=1S/C18H26BrN3O3/c1-12-5-6-14(19)7-15(12)22(13(2)23)16(20)8-21-9-17-24-10-18(3,4)11-25-17/h5-8,17,21H,9-11,20H2,1-4H3/b16-8+
InChIKeyAVHOSMJZBHULSA-LZYBPNLTSA-N
MW412.33 g/mol
LogP2.86
Rot. Bonds5

About N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide

N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide (PubChem CID 164858180) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide
PubChem CID164858180
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC NameN-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide
SMILESCC(=O)N(/C(N)=C/NCC1OCC(C)(C)CO1)c1cc(Br)ccc1C
InChIInChI=1S/C18H26BrN3O3/c1-12-5-6-14(19)7-15(12)22(13(2)23)16(20)8-21-9-17-24-10-18(3,4)11-25-17/h5-8,17,21H,9-11,20H2,1-4H3/b16-8+
InChIKeyAVHOSMJZBHULSA-LZYBPNLTSA-N
XLogP2.86
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(5-bromo-2-methylphenyl)-N-methyl-2-morpholin-2-ylacetamide
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CID 103849959
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
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1-amino-N-[2-(5-bromo-2-methylanilino)-2-oxoethyl]cyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide?
The IUPAC name of N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide (CID 164858180) is N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide.
What is the SMILES notation for N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide?
The canonical SMILES for N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide is CC(=O)N(/C(N)=C/NCC1OCC(C)(C)CO1)c1cc(Br)ccc1C.
What is the InChIKey of N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide?
The InChIKey is AVHOSMJZBHULSA-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-12-5-6-14(19)7-15(12)22(13(2)23)16(20)8-21-9-17-24-10-18(3,4)11-25-17/h5-8,17,21H,9-11,20H2,1-4H3/b16-8+.
What are the key properties of N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide?
N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide has a molecular weight of 412.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 164858180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).