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

C14H27N3O2 — CID 109483183

IUPACmethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCCC(=O)OC
InChIInChI=1S/C14H27N3O2/c1-5-6-7-8-9-12-17(3)14(15-2)16-11-10-13(18)19-4/h5H,1,6-12H2,2-4H3,(H,15,16)
InChIKeyLMOLJWPEOYUBAV-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.80
Rot. Bonds9

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

methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate (PubChem CID 109483183) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
PubChem CID109483183
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Namemethyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCCC(=O)OC
InChIInChI=1S/C14H27N3O2/c1-5-6-7-8-9-12-17(3)14(15-2)16-11-10-13(18)19-4/h5H,1,6-12H2,2-4H3,(H,15,16)
InChIKeyLMOLJWPEOYUBAV-UHFFFAOYSA-N
XLogP1.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.80
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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Related Compounds

methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
CID 109483865
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-methoxyethyl)acetamide
CID 109483505
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880
N-cyclopentyl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide;hydroiodide
CID 109482892
N-butan-2-yl-3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propanamide
CID 109496205
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109483958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
The IUPAC name of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate (CID 109483183) is methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate is C=CCCCCCN(C)/C(=N/C)NCCC(=O)OC.
What is the InChIKey of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
The InChIKey is LMOLJWPEOYUBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-5-6-7-8-9-12-17(3)14(15-2)16-11-10-13(18)19-4/h5H,1,6-12H2,2-4H3,(H,15,16).
What are the key properties of methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate has a molecular weight of 269.39 g/mol, XLogP of 1.80, 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]propanoate is sourced from PubChem (CID 109483183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).