N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C20H27IN6O3 — CID 111633128

IUPACN-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H26N6O3.HI/c1-21-19(27)16-7-5-6-15(14-16)10-11-24-20(22-2)25-13-12-23-17-8-3-4-9-18(17)26(28)29;/h3-9,14,23H,10-13H2,1-2H3,(H,21,27)(H2,22,24,25);1H
InChIKeyRRMRKWFOUUMREP-UHFFFAOYSA-N
MW526.38 g/mol
LogP2.39
Rot. Bonds9

About N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111633128) has the molecular formula C20H27IN6O3 and a molecular weight of 526.38 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111633128
Molecular FormulaC20H27IN6O3
Molecular Weight526.38 g/mol
Exact Mass526.12
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H26N6O3.HI/c1-21-19(27)16-7-5-6-15(14-16)10-11-24-20(22-2)25-13-12-23-17-8-3-4-9-18(17)26(28)29;/h3-9,14,23H,10-13H2,1-2H3,(H,21,27)(H2,22,24,25);1H
InChIKeyRRMRKWFOUUMREP-UHFFFAOYSA-N
XLogP2.39
TPSA120.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111379646
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852290
N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111633128) is N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is RRMRKWFOUUMREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3.HI/c1-21-19(27)16-7-5-6-15(14-16)10-11-24-20(22-2)25-13-12-23-17-8-3-4-9-18(17)26(28)29;/h3-9,14,23H,10-13H2,1-2H3,(H,21,27)(H2,22,24,25);1H.
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 526.38 g/mol, XLogP of 2.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111633128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).