propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate

C16H31N3O2 — CID 109482965

IUPACpropan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCCC(=O)OC(C)C
InChIInChI=1S/C16H31N3O2/c1-6-7-8-9-10-13-19(5)16(17-4)18-12-11-15(20)21-14(2)3/h6,14H,1,7-13H2,2-5H3,(H,17,18)
InChIKeyWZERKJQCFVHOQI-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.58
Rot. Bonds10

About propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate

propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate (PubChem CID 109482965) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
PubChem CID109482965
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namepropan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCCC(=O)OC(C)C
InChIInChI=1S/C16H31N3O2/c1-6-7-8-9-10-13-19(5)16(17-4)18-12-11-15(20)21-14(2)3/h6,14H,1,7-13H2,2-5H3,(H,17,18)
InChIKeyWZERKJQCFVHOQI-UHFFFAOYSA-N
XLogP2.58
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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'}

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Related Compounds

propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 109482964
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109482988
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-2-methylpropanoate
CID 109482989
Methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109482990
Methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-2-methylpropanoate
CID 109482991
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 109483174
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 109483175
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 109483182
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 109483444
ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate
CID 109483445
Methyl 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propanoate;hydroiodide
CID 109483446

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate (CID 109482965) is propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate is C=CCCCCCN(C)/C(=N/C)NCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
The InChIKey is WZERKJQCFVHOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-6-7-8-9-10-13-19(5)16(17-4)18-12-11-15(20)21-14(2)3/h6,14H,1,7-13H2,2-5H3,(H,17,18).
What are the key properties of propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate?
propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate has a molecular weight of 297.44 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate is sourced from PubChem (CID 109482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).