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

C23H39N5O2 — CID 111632306

IUPAC3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H39N5O2/c1-7-25-22(26-12-11-19-9-8-10-20(13-19)21(29)24-6)27-16-23(4,5)28-14-17(2)30-18(3)15-28/h8-10,13,17-18H,7,11-12,14-16H2,1-6H3,(H,24,29)(H2,25,26,27)
InChIKeyCGVSPOBQKCWSFW-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.03
Rot. Bonds8

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

3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632306) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632306
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H39N5O2/c1-7-25-22(26-12-11-19-9-8-10-20(13-19)21(29)24-6)27-16-23(4,5)28-14-17(2)30-18(3)15-28/h8-10,13,17-18H,7,11-12,14-16H2,1-6H3,(H,24,29)(H2,25,26,27)
InChIKeyCGVSPOBQKCWSFW-UHFFFAOYSA-N
XLogP2.03
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.03
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'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632188
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890
3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632341
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354354
3-[2-[[N-ethyl-N'-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670761
3-[2-[[N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631946
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633426
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631684
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632306) is 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CC(C)(C)N1CC(C)OC(C)C1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is CGVSPOBQKCWSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-7-25-22(26-12-11-19-9-8-10-20(13-19)21(29)24-6)27-16-23(4,5)28-14-17(2)30-18(3)15-28/h8-10,13,17-18H,7,11-12,14-16H2,1-6H3,(H,24,29)(H2,25,26,27).
What are the key properties of 3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 417.60 g/mol, XLogP of 2.03, 8 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-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).