methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide

C19H32IN3O3 — CID 111271718

IUPACmethyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C19H31N3O3.HI/c1-20-19(21-14-8-6-5-7-9-18(23)25-4)22(2)15-16-10-12-17(24-3)13-11-16;/h10-13H,5-9,14-15H2,1-4H3,(H,20,21);1H
InChIKeyXOSNOIDLOIANMM-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.44
Rot. Bonds10

About methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111271718) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111271718
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Namemethyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C19H31N3O3.HI/c1-20-19(21-14-8-6-5-7-9-18(23)25-4)22(2)15-16-10-12-17(24-3)13-11-16;/h10-13H,5-9,14-15H2,1-4H3,(H,20,21);1H
InChIKeyXOSNOIDLOIANMM-UHFFFAOYSA-N
XLogP3.44
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 5-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111283030
methyl 5-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate
CID 111293745
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272071
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111272312

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111271718) is methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide is C/N=C(\NCCCCCCC(=O)OC)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is XOSNOIDLOIANMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-20-19(21-14-8-6-5-7-9-18(23)25-4)22(2)15-16-10-12-17(24-3)13-11-16;/h10-13H,5-9,14-15H2,1-4H3,(H,20,21);1H.
What are the key properties of methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111271718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).