ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate

C18H27N3O2 — CID 109499270

IUPACethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H27N3O2/c1-5-7-8-13-21(4)18(19-3)20-14-15-9-11-16(12-10-15)17(22)23-6-2/h5,9-12H,1,6-8,13-14H2,2-4H3,(H,19,20)
InChIKeySEPALKVPPMVKFK-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.84
Rot. Bonds8

About ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate

ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate (PubChem CID 109499270) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
PubChem CID109499270
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nameethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
SMILESC=CCCCN(C)/C(=N\C)NCc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H27N3O2/c1-5-7-8-13-21(4)18(19-3)20-14-15-9-11-16(12-10-15)17(22)23-6-2/h5,9-12H,1,6-8,13-14H2,2-4H3,(H,19,20)
InChIKeySEPALKVPPMVKFK-UHFFFAOYSA-N
XLogP2.84
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.84
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

3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
3-[(3-ethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495831
3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 109496049
1,2-dimethyl-1-pent-4-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109496134
2-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 109498838
N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 109498090
3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497716
1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495828
4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111158090
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
5-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxamide
CID 109483995
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate (CID 109499270) is ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate is C=CCCCN(C)/C(=N\C)NCc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate?
The InChIKey is SEPALKVPPMVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-7-8-13-21(4)18(19-3)20-14-15-9-11-16(12-10-15)17(22)23-6-2/h5,9-12H,1,6-8,13-14H2,2-4H3,(H,19,20).
What are the key properties of ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate?
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate has a molecular weight of 317.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate is sourced from PubChem (CID 109499270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).