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

C15H24N4O2 — CID 110973133

IUPAC4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCCCOC)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C15H24N4O2/c1-16-14(20)13-7-5-12(6-8-13)11-19-15(17-2)18-9-4-10-21-3/h5-8H,4,9-11H2,1-3H3,(H,16,20)(H2,17,18,19)
InChIKeyPCIGVHXVXASXMB-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.75
Rot. Bonds7

About 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 110973133) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID110973133
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCCCOC)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C15H24N4O2/c1-16-14(20)13-7-5-12(6-8-13)11-19-15(17-2)18-9-4-10-21-3/h5-8H,4,9-11H2,1-3H3,(H,16,20)(H2,17,18,19)
InChIKeyPCIGVHXVXASXMB-UHFFFAOYSA-N
XLogP0.75
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.75
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'}

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Related Compounds

3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
CID 111204588
1-(3-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276392
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111691529
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
4-[[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111892009
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111406922
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110974471

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 110973133) is 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(\NCCCOC)NCc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is PCIGVHXVXASXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-16-14(20)13-7-5-12(6-8-13)11-19-15(17-2)18-9-4-10-21-3/h5-8H,4,9-11H2,1-3H3,(H,16,20)(H2,17,18,19).
What are the key properties of 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 292.38 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 110973133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).