3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

C18H24N4O2S — CID 111897267

IUPAC3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCc1ccc(C)s1
InChIInChI=1S/C18H24N4O2S/c1-13-7-8-16(25-13)12-22-18(19-2)21-10-9-20-17(23)14-5-4-6-15(11-14)24-3/h4-8,11H,9-10,12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyFMLKAAIPOLIBII-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.16
Rot. Bonds7

About 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide

3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111897267) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111897267
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCc1ccc(C)s1
InChIInChI=1S/C18H24N4O2S/c1-13-7-8-16(25-13)12-22-18(19-2)21-10-9-20-17(23)14-5-4-6-15(11-14)24-3/h4-8,11H,9-10,12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeyFMLKAAIPOLIBII-UHFFFAOYSA-N
XLogP2.16
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
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'}

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Related Compounds

1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898231
3-methoxy-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110974306
3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005192
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111880252
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111864678
3-methoxy-N-[2-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111690449
3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342317
tert-butyl N-[3-[[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885774
3-methoxy-N-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111388411
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111379398
3-methoxy-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111193916

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111897267) is 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1cccc(OC)c1)NCc1ccc(C)s1.
What is the InChIKey of 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is FMLKAAIPOLIBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13-7-8-16(25-13)12-22-18(19-2)21-10-9-20-17(23)14-5-4-6-15(11-14)24-3/h4-8,11H,9-10,12H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 360.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111897267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).