N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide

C20H26ClIN4O2 — CID 111176116

IUPACN-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCCNC(=O)c1cccc(O)c1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-2-22-20(25-14-15-6-3-8-17(21)12-15)24-11-5-10-23-19(27)16-7-4-9-18(26)13-16;/h3-4,6-9,12-13,26H,2,5,10-11,14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyJDFJNZDFCBJKQV-UHFFFAOYSA-N
MW516.81 g/mol
LogP3.54
Rot. Bonds8

About N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide

N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide (PubChem CID 111176116) has the molecular formula C20H26ClIN4O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
PubChem CID111176116
Molecular FormulaC20H26ClIN4O2
Molecular Weight516.81 g/mol
Exact Mass516.08
IUPAC NameN-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCCNC(=O)c1cccc(O)c1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-2-22-20(25-14-15-6-3-8-17(21)12-15)24-11-5-10-23-19(27)16-7-4-9-18(26)13-16;/h3-4,6-9,12-13,26H,2,5,10-11,14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyJDFJNZDFCBJKQV-UHFFFAOYSA-N
XLogP3.54
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 53.54
H-Bond Donors ≤ 54
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'}

Analyze N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;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

N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111227376
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111357797
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128620
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
N-[2-(dimethylamino)ethyl]-3-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944108
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide (CID 111176116) is N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCCCNC(=O)c1cccc(O)c1.I.
What is the InChIKey of N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The InChIKey is JDFJNZDFCBJKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2.HI/c1-2-22-20(25-14-15-6-3-8-17(21)12-15)24-11-5-10-23-19(27)16-7-4-9-18(26)13-16;/h3-4,6-9,12-13,26H,2,5,10-11,14H2,1H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide?
N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide has a molecular weight of 516.81 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 111176116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).