3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H32IN5O — CID 111325211

IUPAC3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C19H31N5O.HI/c1-21-19(22-10-7-13-24-11-4-2-3-5-12-24)23-15-16-8-6-9-17(14-16)18(20)25;/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,20,25)(H2,21,22,23);1H
InChIKeyDKVIOCKIEYKMGN-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.33
Rot. Bonds7

About 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111325211) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111325211
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(N)=O)c1.I
InChIInChI=1S/C19H31N5O.HI/c1-21-19(22-10-7-13-24-11-4-2-3-5-12-24)23-15-16-8-6-9-17(14-16)18(20)25;/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,20,25)(H2,21,22,23);1H
InChIKeyDKVIOCKIEYKMGN-UHFFFAOYSA-N
XLogP2.33
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
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 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;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

3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111325467
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111325073
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632678
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111325074
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632679
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111398306
3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111280087
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
1-[4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111176425
3-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204827

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111325211) is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(N)=O)c1.I.
What is the InChIKey of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is DKVIOCKIEYKMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-21-19(22-10-7-13-24-11-4-2-3-5-12-24)23-15-16-8-6-9-17(14-16)18(20)25;/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,20,25)(H2,21,22,23);1H.
What are the key properties of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111325211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).