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

C15H29N3O2 — CID 109482989

IUPACmethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCC(C)C(=O)OC
InChIInChI=1S/C15H29N3O2/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)
InChIKeyACOPOJUPCILOOC-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.05
Rot. Bonds9

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

methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate (PubChem CID 109482989) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate
PubChem CID109482989
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCC(C)C(=O)OC
InChIInChI=1S/C15H29N3O2/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)
InChIKeyACOPOJUPCILOOC-UHFFFAOYSA-N
XLogP2.05
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.05
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate (CID 109482989) is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate is C=CCCCCCN(C)/C(=N/C)NCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate?
The InChIKey is ACOPOJUPCILOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/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).
What are the key properties of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate?
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate has a molecular weight of 283.42 g/mol, XLogP of 2.05, 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 is sourced from PubChem (CID 109482989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).