N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

C14H21IN4O — CID 110979602

IUPACN-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(C(=O)NC)cc1.I
InChIInChI=1S/C14H20N4O.HI/c1-4-9-17-14(16-3)18-10-11-5-7-12(8-6-11)13(19)15-2;/h4-8H,1,9-10H2,2-3H3,(H,15,19)(H2,16,17,18);1H
InChIKeyXIDDHVNXGXVJDC-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.52
Rot. Bonds5

About N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide

N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (PubChem CID 110979602) has the molecular formula C14H21IN4O and a molecular weight of 388.25 g/mol. Its IUPAC name is N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
PubChem CID110979602
Molecular FormulaC14H21IN4O
Molecular Weight388.25 g/mol
Exact Mass388.08
IUPAC NameN-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
SMILESC=CCN/C(=N\C)NCc1ccc(C(=O)NC)cc1.I
InChIInChI=1S/C14H20N4O.HI/c1-4-9-17-14(16-3)18-10-11-5-7-12(8-6-11)13(19)15-2;/h4-8H,1,9-10H2,2-3H3,(H,15,19)(H2,16,17,18);1H
InChIKeyXIDDHVNXGXVJDC-UHFFFAOYSA-N
XLogP1.52
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111357165
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982055
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111876332
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111691529
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111892009
4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111937641

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide (CID 110979602) is N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is C=CCN/C(=N\C)NCc1ccc(C(=O)NC)cc1.I.
What is the InChIKey of N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
The InChIKey is XIDDHVNXGXVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.HI/c1-4-9-17-14(16-3)18-10-11-5-7-12(8-6-11)13(19)15-2;/h4-8H,1,9-10H2,2-3H3,(H,15,19)(H2,16,17,18);1H.
What are the key properties of N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide?
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide has a molecular weight of 388.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110979602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).