N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H24IN5O3 — CID 111874990

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C19H23N5O3.HI/c1-20-19(22-13-15-5-4-6-17(11-15)24(26)27)21-12-14-7-9-16(10-8-14)18(25)23(2)3;/h4-11H,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeySVQLFSNTXTVUPT-UHFFFAOYSA-N
MW497.34 g/mol
LogP2.78
Rot. Bonds6

About N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111874990) has the molecular formula C19H24IN5O3 and a molecular weight of 497.34 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111874990
Molecular FormulaC19H24IN5O3
Molecular Weight497.34 g/mol
Exact Mass497.09
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C19H23N5O3.HI/c1-20-19(22-13-15-5-4-6-17(11-15)24(26)27)21-12-14-7-9-16(10-8-14)18(25)23(2)3;/h4-11H,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeySVQLFSNTXTVUPT-UHFFFAOYSA-N
XLogP2.78
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[N-ethyl-N'-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873434
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872802
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
N,N-dimethyl-4-[[[N'-methyl-N-(naphthalen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111874361
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111874990) is N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc([N+](=O)[O-])c1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is SVQLFSNTXTVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.HI/c1-20-19(22-13-15-5-4-6-17(11-15)24(26)27)21-12-14-7-9-16(10-8-14)18(25)23(2)3;/h4-11H,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 497.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111874990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).