4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C23H32IN5O2 — CID 111875280

IUPAC4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C23H31N5O2.HI/c1-24-23(26-16-18-10-12-20(13-11-18)22(30)27(2)3)25-15-14-21(29)28(4)17-19-8-6-5-7-9-19;/h5-13H,14-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyLJOBEKZGHKALSL-UHFFFAOYSA-N
MW537.45 g/mol
LogP2.72
Rot. Bonds8

About 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111875280) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111875280
Molecular FormulaC23H32IN5O2
Molecular Weight537.45 g/mol
Exact Mass537.16
IUPAC Name4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccc(C(=O)N(C)C)cc1.I
InChIInChI=1S/C23H31N5O2.HI/c1-24-23(26-16-18-10-12-20(13-11-18)22(30)27(2)3)25-15-14-21(29)28(4)17-19-8-6-5-7-9-19;/h5-13H,14-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyLJOBEKZGHKALSL-UHFFFAOYSA-N
XLogP2.72
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
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'}

Analyze 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873566
N-benzyl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111846788
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111266054
N,N-dimethyl-4-[[[N'-methyl-N-(5-phenylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873942
N-benzyl-N-methyl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969789
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111266055
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-benzyl-N-methyl-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267971
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111875280) is 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccc(C(=O)N(C)C)cc1.I.
What is the InChIKey of 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is LJOBEKZGHKALSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-24-23(26-16-18-10-12-20(13-11-18)22(30)27(2)3)25-15-14-21(29)28(4)17-19-8-6-5-7-9-19;/h5-13H,14-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111875280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).