4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C17H27IN4O — CID 109469392

IUPAC4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2ccc(C(N)=O)cc2)CCC1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-17(9-4-10-17)12-21-16(19-2)20-11-13-5-7-14(8-6-13)15(18)22;/h5-8H,3-4,9-12H2,1-2H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyBQNUORRKMHPFQC-UHFFFAOYSA-N
MW430.33 g/mol
LogP2.65
Rot. Bonds6

About 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 109469392) has the molecular formula C17H27IN4O and a molecular weight of 430.33 g/mol. Its IUPAC name is 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID109469392
Molecular FormulaC17H27IN4O
Molecular Weight430.33 g/mol
Exact Mass430.12
IUPAC Name4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2ccc(C(N)=O)cc2)CCC1.I
InChIInChI=1S/C17H26N4O.HI/c1-3-17(9-4-10-17)12-21-16(19-2)20-11-13-5-7-14(8-6-13)15(18)22;/h5-8H,3-4,9-12H2,1-2H3,(H2,18,22)(H2,19,20,21);1H
InChIKeyBQNUORRKMHPFQC-UHFFFAOYSA-N
XLogP2.65
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469503
4-[[(1-ethylcyclobutyl)methylamino]methyl]benzamide
CID 103741169
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469475
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109469661
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 109468697
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111891794
3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109470566
1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
CID 109470214
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470020
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470554

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 109469392) is 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCC1(CN/C(=N\C)NCc2ccc(C(N)=O)cc2)CCC1.I.
What is the InChIKey of 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is BQNUORRKMHPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.HI/c1-3-17(9-4-10-17)12-21-16(19-2)20-11-13-5-7-14(8-6-13)15(18)22;/h5-8H,3-4,9-12H2,1-2H3,(H2,18,22)(H2,19,20,21);1H.
What are the key properties of 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 430.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109469392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).