N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide

C21H35N5O3 — CID 111657842

IUPACN-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H35N5O3/c1-3-22-20(25-16-21(2,28)17-26-11-13-29-14-12-26)23-10-9-19(27)24-15-18-7-5-4-6-8-18/h4-8,28H,3,9-17H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyXISOQGOWBMGKFV-UHFFFAOYSA-N
MW405.54 g/mol
LogP0.33
Rot. Bonds10

About N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide

N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide (PubChem CID 111657842) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide
PubChem CID111657842
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC NameN-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H35N5O3/c1-3-22-20(25-16-21(2,28)17-26-11-13-29-14-12-26)23-10-9-19(27)24-15-18-7-5-4-6-8-18/h4-8,28H,3,9-17H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyXISOQGOWBMGKFV-UHFFFAOYSA-N
XLogP0.33
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320742
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658406
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111658021
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine
CID 111657488
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657308
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657274
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657965
1-ethyl-3-hexyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658944
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657273
N-benzyl-2-[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]acetamide
CID 111314876
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658320
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658184

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide (CID 111657842) is N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide?
The InChIKey is XISOQGOWBMGKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-3-22-20(25-16-21(2,28)17-26-11-13-29-14-12-26)23-10-9-19(27)24-15-18-7-5-4-6-8-18/h4-8,28H,3,9-17H2,1-2H3,(H,24,27)(H2,22,23,25).
What are the key properties of N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide has a molecular weight of 405.54 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111657842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).