methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide

C17H28IN3O3 — CID 111273542

IUPACmethyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-18-17(19-12-8-7-11-16(21)22-3)20(2)13-14-23-15-9-5-4-6-10-15;/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,18,19);1H
InChIKeyOTHBDMHKZQVIKO-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.53
Rot. Bonds9

About methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111273542) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111273542
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Namemethyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)N(C)CCOc1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-18-17(19-12-8-7-11-16(21)22-3)20(2)13-14-23-15-9-5-4-6-10-15;/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,18,19);1H
InChIKeyOTHBDMHKZQVIKO-UHFFFAOYSA-N
XLogP2.53
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.53
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

N-cyclopropyl-4-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111273396
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111273954
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273744
N-benzyl-3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111273955
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
N-[2-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111273615
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274446
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide (CID 111273542) is methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)N(C)CCOc1ccccc1.I.
What is the InChIKey of methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is OTHBDMHKZQVIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-18-17(19-12-8-7-11-16(21)22-3)20(2)13-14-23-15-9-5-4-6-10-15;/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111273542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).