4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C17H29IN4O — CID 111158090

IUPAC4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C17H28N4O.HI/c1-6-7-12-21(5)17(18-2)19-13-14-8-10-15(11-9-14)16(22)20(3)4;/h8-11H,6-7,12-13H2,1-5H3,(H,18,19);1H
InChIKeyZQXOAKSISDNKBE-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.81
Rot. Bonds6

About 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111158090) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111158090
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C17H28N4O.HI/c1-6-7-12-21(5)17(18-2)19-13-14-8-10-15(11-9-14)16(22)20(3)4;/h8-11H,6-7,12-13H2,1-5H3,(H,18,19);1H
InChIKeyZQXOAKSISDNKBE-UHFFFAOYSA-N
XLogP2.81
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
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

3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
4-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111149451
1-[4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-3-propan-2-ylurea
CID 111159137
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
N,N-dimethyl-4-[[(N'-methyl-N-nonylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111386192
N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585
1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111158056
1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111159130
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
ethyl 4-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]benzoate
CID 109499270
4-[[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874541
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064

Frequently Asked Questions

What is the IUPAC name of 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111158090) is 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCCCN(C)/C(=N\C)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is ZQXOAKSISDNKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-6-7-12-21(5)17(18-2)19-13-14-8-10-15(11-9-14)16(22)20(3)4;/h8-11H,6-7,12-13H2,1-5H3,(H,18,19);1H.
What are the key properties of 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111158090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).