N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H26IN5O2 — CID 111899664

IUPACN-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1cccc(C)c1.I
InChIInChI=1S/C20H25N5O2.HI/c1-14-4-3-5-16(10-14)12-25-20(22-2)24-11-15-6-8-17(9-7-15)19(27)23-13-18(21)26;/h3-10H,11-13H2,1-2H3,(H2,21,26)(H,23,27)(H2,22,24,25);1H
InChIKeyVTIFBLKZEJPPLH-UHFFFAOYSA-N
MW495.37 g/mol
LogP1.69
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111899664) has the molecular formula C20H26IN5O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111899664
Molecular FormulaC20H26IN5O2
Molecular Weight495.37 g/mol
Exact Mass495.11
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1cccc(C)c1.I
InChIInChI=1S/C20H25N5O2.HI/c1-14-4-3-5-16(10-14)12-25-20(22-2)24-11-15-6-8-17(9-7-15)19(27)23-13-18(21)26;/h3-10H,11-13H2,1-2H3,(H2,21,26)(H,23,27)(H2,22,24,25);1H
InChIKeyVTIFBLKZEJPPLH-UHFFFAOYSA-N
XLogP1.69
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111660196
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111420190
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111266189
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
CID 111000287
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204119
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111131865
N-(2-amino-2-oxoethyl)-4-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110989612
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111900094
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111899664) is N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NCc1cccc(C)c1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is VTIFBLKZEJPPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.HI/c1-14-4-3-5-16(10-14)12-25-20(22-2)24-11-15-6-8-17(9-7-15)19(27)23-13-18(21)26;/h3-10H,11-13H2,1-2H3,(H2,21,26)(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 495.37 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111899664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).