3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

C15H25IN4O2 — CID 110973978

IUPAC3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C15H24N4O2.HI/c1-16-14(20)13-7-4-6-12(10-13)11-19-15(17-2)18-8-5-9-21-3;/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,16,20)(H2,17,18,19);1H
InChIKeyZXGZEKKXAPRIJT-UHFFFAOYSA-N
MW420.30 g/mol
LogP1.37
Rot. Bonds7

About 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 110973978) has the molecular formula C15H25IN4O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID110973978
Molecular FormulaC15H25IN4O2
Molecular Weight420.30 g/mol
Exact Mass420.10
IUPAC Name3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCCOC)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C15H24N4O2.HI/c1-16-14(20)13-7-4-6-12(10-13)11-19-15(17-2)18-8-5-9-21-3;/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,16,20)(H2,17,18,19);1H
InChIKeyZXGZEKKXAPRIJT-UHFFFAOYSA-N
XLogP1.37
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 51.37
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'}

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Related Compounds

3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111642389
3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 110973665
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide (CID 110973978) is 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCCCOC)NCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is ZXGZEKKXAPRIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.HI/c1-16-14(20)13-7-4-6-12(10-13)11-19-15(17-2)18-8-5-9-21-3;/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,16,20)(H2,17,18,19);1H.
What are the key properties of 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 420.30 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 110973978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).