N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H33IN4O3 — CID 111642389

IUPACN-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H32N4O3.HI/c1-21-19(25)18-6-3-5-17(13-18)14-24-20(22-2)23-9-4-10-27-15-16-7-11-26-12-8-16;/h3,5-6,13,16H,4,7-12,14-15H2,1-2H3,(H,21,25)(H2,22,23,24);1H
InChIKeyQUPYLYBJXHOZBQ-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.16
Rot. Bonds9

About N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111642389) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111642389
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC NameN-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H32N4O3.HI/c1-21-19(25)18-6-3-5-17(13-18)14-24-20(22-2)23-9-4-10-27-15-16-7-11-26-12-8-16;/h3,5-6,13,16H,4,7-12,14-15H2,1-2H3,(H,21,25)(H2,22,23,24);1H
InChIKeyQUPYLYBJXHOZBQ-UHFFFAOYSA-N
XLogP2.16
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111645608
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111642015
N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111646232
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642753
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111647566
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642027
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111408658
N,N-diethyl-4-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111644567
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642430

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111642389) is N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is QUPYLYBJXHOZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-21-19(25)18-6-3-5-17(13-18)14-24-20(22-2)23-9-4-10-27-15-16-7-11-26-12-8-16;/h3,5-6,13,16H,4,7-12,14-15H2,1-2H3,(H,21,25)(H2,22,23,24);1H.
What are the key properties of N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111642389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).