methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate

C16H31N3O2 — CID 109483865

IUPACmethyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCCCCC(=O)OC
InChIInChI=1S/C16H31N3O2/c1-5-6-7-8-11-14-19(3)16(17-2)18-13-10-9-12-15(20)21-4/h5H,1,6-14H2,2-4H3,(H,17,18)
InChIKeyWVUBXYIXGOCIIJ-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.58
Rot. Bonds11

About methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate

methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate (PubChem CID 109483865) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
PubChem CID109483865
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCCCCC(=O)OC
InChIInChI=1S/C16H31N3O2/c1-5-6-7-8-11-14-19(3)16(17-2)18-13-10-9-12-15(20)21-4/h5H,1,6-14H2,2-4H3,(H,17,18)
InChIKeyWVUBXYIXGOCIIJ-UHFFFAOYSA-N
XLogP2.58
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.58
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'}

Analyze methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate with MolForge

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Related Compounds

methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-methoxyethyl)acetamide
CID 109483505
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
N-cyclopentyl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide;hydroiodide
CID 109482892

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate?
The IUPAC name of methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate (CID 109483865) is methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate is C=CCCCCCN(C)/C(=N/C)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate?
The InChIKey is WVUBXYIXGOCIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-5-6-7-8-11-14-19(3)16(17-2)18-13-10-9-12-15(20)21-4/h5H,1,6-14H2,2-4H3,(H,17,18).
What are the key properties of methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate?
methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate has a molecular weight of 297.44 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate is sourced from PubChem (CID 109483865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).