N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H27IN4O2 — CID 111276392

IUPACN-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(C(=O)NC)cc1.I
InChIInChI=1S/C20H26N4O2.HI/c1-15-4-10-18(11-5-15)26-13-12-23-20(22-3)24-14-16-6-8-17(9-7-16)19(25)21-2;/h4-11H,12-14H2,1-3H3,(H,21,25)(H2,22,23,24);1H
InChIKeyDIPVQIXQOLERQI-UHFFFAOYSA-N
MW482.37 g/mol
LogP2.72
Rot. Bonds7

About N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111276392) has the molecular formula C20H27IN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111276392
Molecular FormulaC20H27IN4O2
Molecular Weight482.37 g/mol
Exact Mass482.12
IUPAC NameN-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(C(=O)NC)cc1.I
InChIInChI=1S/C20H26N4O2.HI/c1-15-4-10-18(11-5-15)26-13-12-23-20(22-3)24-14-16-6-8-17(9-7-16)19(25)21-2;/h4-11H,12-14H2,1-3H3,(H,21,25)(H2,22,23,24);1H
InChIKeyDIPVQIXQOLERQI-UHFFFAOYSA-N
XLogP2.72
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
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

4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
N-ethyl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111004534
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
4-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410200
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111277595
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277693
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111277431
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111276392) is N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(C(=O)NC)cc1.I.
What is the InChIKey of N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is DIPVQIXQOLERQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.HI/c1-15-4-10-18(11-5-15)26-13-12-23-20(22-3)24-14-16-6-8-17(9-7-16)19(25)21-2;/h4-11H,12-14H2,1-3H3,(H,21,25)(H2,22,23,24);1H.
What are the key properties of N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 482.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111276392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).