ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide

C16H26IN3O2 — CID 111025673

IUPACethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-21-15(20)11-8-12-17-16(19(2)3)18-13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,17,18);1H
InChIKeyVGERXQSNMWBZIE-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.66
Rot. Bonds7

About ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide

ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide (PubChem CID 111025673) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
PubChem CID111025673
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC Nameethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N/Cc1ccccc1)N(C)C.I
InChIInChI=1S/C16H25N3O2.HI/c1-4-21-15(20)11-8-12-17-16(19(2)3)18-13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,17,18);1H
InChIKeyVGERXQSNMWBZIE-UHFFFAOYSA-N
XLogP2.66
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.66
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
CID 111037142
ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide
CID 111859518
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
ethyl 4-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111285020
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide (CID 111025673) is ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N/Cc1ccccc1)N(C)C.I.
What is the InChIKey of ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide?
The InChIKey is VGERXQSNMWBZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-4-21-15(20)11-8-12-17-16(19(2)3)18-13-14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H,17,18);1H.
What are the key properties of ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide?
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide is sourced from PubChem (CID 111025673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).