ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate

C16H31N3O2 — CID 109483445

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

About ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate

ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate (PubChem CID 109483445) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate
PubChem CID109483445
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nameethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate
SMILESC=CCCCCCN(C)/C(=N/C)NCCCC(=O)OCC
InChIInChI=1S/C16H31N3O2/c1-5-7-8-9-10-14-19(4)16(17-3)18-13-11-12-15(20)21-6-2/h5H,1,6-14H2,2-4H3,(H,17,18)
InChIKeyLSGJXOXOWIWPTF-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate (CID 109483445) is ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate is C=CCCCCCN(C)/C(=N/C)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate?
The InChIKey is LSGJXOXOWIWPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-5-7-8-9-10-14-19(4)16(17-3)18-13-11-12-15(20)21-6-2/h5H,1,6-14H2,2-4H3,(H,17,18).
What are the key properties of ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate?
ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate 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 ethyl 4-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]butanoate is sourced from PubChem (CID 109483445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).