methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

C14H30IN3O3 — CID 110976362

IUPACmethyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(/NCCCCCCC(=O)OC)NCCCOC.I
InChIInChI=1S/C14H29N3O3.HI/c1-15-14(17-11-8-12-19-2)16-10-7-5-4-6-9-13(18)20-3;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyMNUXVOCVCMXCOC-UHFFFAOYSA-N
MW415.32 g/mol
LogP1.93
Rot. Bonds11

About methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 110976362) has the molecular formula C14H30IN3O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID110976362
Molecular FormulaC14H30IN3O3
Molecular Weight415.32 g/mol
Exact Mass415.13
IUPAC Namemethyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(/NCCCCCCC(=O)OC)NCCCOC.I
InChIInChI=1S/C14H29N3O3.HI/c1-15-14(17-11-8-12-19-2)16-10-7-5-4-6-9-13(18)20-3;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyMNUXVOCVCMXCOC-UHFFFAOYSA-N
XLogP1.93
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
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'}

Analyze methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601
methyl 7-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111610591
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
1-hexyl-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111161626
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 110976362) is methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is C/N=C(/NCCCCCCC(=O)OC)NCCCOC.I.
What is the InChIKey of methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is MNUXVOCVCMXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3.HI/c1-15-14(17-11-8-12-19-2)16-10-7-5-4-6-9-13(18)20-3;/h4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 415.32 g/mol, XLogP of 1.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 110976362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).