3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide

C21H28N4O2 — CID 111182532

IUPAC3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccc(OC)cc2)c1
InChIInChI=1S/C21H28N4O2/c1-4-12-23-20(26)18-7-5-6-17(13-18)15-25-21(22-2)24-14-16-8-10-19(27-3)11-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyMEYVVNMGKRJFFN-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.70
Rot. Bonds8

About 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide

3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide (PubChem CID 111182532) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
PubChem CID111182532
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccc(OC)cc2)c1
InChIInChI=1S/C21H28N4O2/c1-4-12-23-20(26)18-7-5-6-17(13-18)15-25-21(22-2)24-14-16-8-10-19(27-3)11-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyMEYVVNMGKRJFFN-UHFFFAOYSA-N
XLogP2.70
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111879079
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111377462
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111197312
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111345526
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
3-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111845724
3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109431793

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide (CID 111182532) is 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccc(OC)cc2)c1.
What is the InChIKey of 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is MEYVVNMGKRJFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-12-23-20(26)18-7-5-6-17(13-18)15-25-21(22-2)24-14-16-8-10-19(27-3)11-9-16/h5-11,13H,4,12,14-15H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide?
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 368.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111182532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).