3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H37N5O2 — CID 111632188

IUPAC3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC(C)(C)N1CC(C)OC(C)C1
InChIInChI=1S/C22H37N5O2/c1-16-13-27(14-17(2)29-16)22(3,4)15-26-21(24-6)25-11-10-18-8-7-9-19(12-18)20(28)23-5/h7-9,12,16-17H,10-11,13-15H2,1-6H3,(H,23,28)(H2,24,25,26)
InChIKeyVKVJHLYMXXOBOD-UHFFFAOYSA-N
MW403.57 g/mol
LogP1.64
Rot. Bonds7

About 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632188) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632188
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCC(C)(C)N1CC(C)OC(C)C1
InChIInChI=1S/C22H37N5O2/c1-16-13-27(14-17(2)29-16)22(3,4)15-26-21(24-6)25-11-10-18-8-7-9-19(12-18)20(28)23-5/h7-9,12,16-17H,10-11,13-15H2,1-6H3,(H,23,28)(H2,24,25,26)
InChIKeyVKVJHLYMXXOBOD-UHFFFAOYSA-N
XLogP1.64
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632306
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633426
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
3-[2-[[N-(cyclooctylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631775
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890
3-[2-[[N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632442
3-[2-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634425
3-[2-[[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631550
3-[2-[[N-[2-(4-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634238
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348815

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632188) is 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCC(C)(C)N1CC(C)OC(C)C1.
What is the InChIKey of 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is VKVJHLYMXXOBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-16-13-27(14-17(2)29-16)22(3,4)15-26-21(24-6)25-11-10-18-8-7-9-19(12-18)20(28)23-5/h7-9,12,16-17H,10-11,13-15H2,1-6H3,(H,23,28)(H2,24,25,26).
What are the key properties of 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 403.57 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).