N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C16H27IN4O2 — CID 111277048

IUPACN,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCCC(=O)N(C)C.I
InChIInChI=1S/C16H26N4O2.HI/c1-13-5-7-14(8-6-13)22-12-11-19-16(17-2)18-10-9-15(21)20(3)4;/h5-8H,9-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyCMYZZWDZJYLIDN-UHFFFAOYSA-N
MW434.32 g/mol
LogP1.64
Rot. Bonds7

About N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111277048) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111277048
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCCC(=O)N(C)C.I
InChIInChI=1S/C16H26N4O2.HI/c1-13-5-7-14(8-6-13)22-12-11-19-16(17-2)18-10-9-15(21)20(3)4;/h5-8H,9-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyCMYZZWDZJYLIDN-UHFFFAOYSA-N
XLogP1.64
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111410277
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111652317
N,N-dimethyl-1-[[[N'-methyl-N-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570826
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246656
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111277048) is N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCOc1ccc(C)cc1)NCCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is CMYZZWDZJYLIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.HI/c1-13-5-7-14(8-6-13)22-12-11-19-16(17-2)18-10-9-15(21)20(3)4;/h5-8H,9-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 434.32 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111277048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).