N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

C28H38N4O4 — CID 158003920

About N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (PubChem CID 158003920) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
• PubChem CID: 158003920
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(COCCCN(C)C)c1
• InChI: InChI=1S/C15H17N3O3.C13H21NO/c1-3-21-15(20)16-13-6-4-5-12(9-13)10-18-14(19)8-7-11(2)17-18;1-12-6-4-7-13(10-12)11-15-9-5-8-14(2)3/h4-9H,3,10H2,1-2H3,(H,16,20);4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: FEBCYTOYBGTJFO-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

The IUPAC name of N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (CID 158003920) is N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

What is the SMILES notation for N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

The canonical SMILES for N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(C)ccc2=O)c1.Cc1cccc(COCCCN(C)C)c1.

What is the InChIKey of N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

The InChIKey is FEBCYTOYBGTJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.C13H21NO/c1-3-21-15(20)16-13-6-4-5-12(9-13)10-18-14(19)8-7-11(2)17-18;1-12-6-4-7-13(10-12)11-15-9-5-8-14(2)3/h4-9H,3,10H2,1-2H3,(H,16,20);4,6-7,10H,5,8-9,11H2,1-3H3.

What are the key properties of N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 494.64 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 158003920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).