ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide

C14H30IN3O2 — CID 111943374

IUPACethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N/C)NCCCC(C)C.I
InChIInChI=1S/C14H29N3O2.HI/c1-5-19-13(18)9-7-11-17-14(15-4)16-10-6-8-12(2)3;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyWOPWGYOAAYWTSP-UHFFFAOYSA-N
MW399.32 g/mol
LogP2.55
Rot. Bonds9

About ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111943374) has the molecular formula C14H30IN3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111943374
Molecular FormulaC14H30IN3O2
Molecular Weight399.32 g/mol
Exact Mass399.14
IUPAC Nameethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N/C)NCCCC(C)C.I
InChIInChI=1S/C14H29N3O2.HI/c1-5-19-13(18)9-7-11-17-14(15-4)16-10-6-8-12(2)3;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H
InChIKeyWOPWGYOAAYWTSP-UHFFFAOYSA-N
XLogP2.55
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.55
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

ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
CID 111971352
ethyl 4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111691948
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
N,N-dimethyl-3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propanamide
CID 111942467
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
ethyl 4-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111172642
ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109469358
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide (CID 111943374) is ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N/C)NCCCC(C)C.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is WOPWGYOAAYWTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2.HI/c1-5-19-13(18)9-7-11-17-14(15-4)16-10-6-8-12(2)3;/h12H,5-11H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111943374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).