methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide

C15H30IN3O2 — CID 109482988

IUPACmethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H29N3O2.HI/c1-6-7-8-9-10-11-18(4)15(16-3)17-12-13(2)14(19)20-5;/h6,13H,1,7-12H2,2-5H3,(H,16,17);1H
InChIKeyPBMDXXUCNJVLCE-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.67
Rot. Bonds9

About methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide

methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide (PubChem CID 109482988) has the molecular formula C15H30IN3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
PubChem CID109482988
Molecular FormulaC15H30IN3O2
Molecular Weight411.33 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(C)C(=O)OC.I
InChIInChI=1S/C15H29N3O2.HI/c1-6-7-8-9-10-11-18(4)15(16-3)17-12-13(2)14(19)20-5;/h6,13H,1,7-12H2,2-5H3,(H,16,17);1H
InChIKeyPBMDXXUCNJVLCE-UHFFFAOYSA-N
XLogP2.67
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide (CID 109482988) is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCC(C)C(=O)OC.I.
What is the InChIKey of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
The InChIKey is PBMDXXUCNJVLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.HI/c1-6-7-8-9-10-11-18(4)15(16-3)17-12-13(2)14(19)20-5;/h6,13H,1,7-12H2,2-5H3,(H,16,17);1H.
What are the key properties of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide?
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide has a molecular weight of 411.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 109482988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).