3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide

C23H32N4O2 — CID 111686266

IUPAC3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)Oc2ccccc2C)c1
InChIInChI=1S/C23H32N4O2/c1-5-13-25-22(28)20-11-8-10-19(14-20)16-27-23(24-4)26-15-18(3)29-21-12-7-6-9-17(21)2/h6-12,14,18H,5,13,15-16H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyJMMMXDROWOMOHA-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.27
Rot. Bonds9

About 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide

3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide (PubChem CID 111686266) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide
PubChem CID111686266
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)Oc2ccccc2C)c1
InChIInChI=1S/C23H32N4O2/c1-5-13-25-22(28)20-11-8-10-19(14-20)16-27-23(24-4)26-15-18(3)29-21-12-7-6-9-17(21)2/h6-12,14,18H,5,13,15-16H2,1-4H3,(H,25,28)(H2,24,26,27)
InChIKeyJMMMXDROWOMOHA-UHFFFAOYSA-N
XLogP3.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.27
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

N-ethyl-3-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111682152
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111377462
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111879079
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
methyl 2-methoxy-5-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111687051
3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111345527
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111691238

Frequently Asked Questions

What is the IUPAC name of 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide (CID 111686266) is 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(CN/C(=N/C)NCC(C)Oc2ccccc2C)c1.
What is the InChIKey of 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
The InChIKey is JMMMXDROWOMOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-5-13-25-22(28)20-11-8-10-19(14-20)16-27-23(24-4)26-15-18(3)29-21-12-7-6-9-17(21)2/h6-12,14,18H,5,13,15-16H2,1-4H3,(H,25,28)(H2,24,26,27).
What are the key properties of 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide?
3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide has a molecular weight of 396.54 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111686266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).