1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C23H38N6O2 — CID 111021397

IUPAC1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H38N6O2/c1-3-24-23(26-19-20(2)27-15-17-31-18-16-27)25-10-9-22(30)29-13-11-28(12-14-29)21-7-5-4-6-8-21/h4-8,20H,3,9-19H2,1-2H3,(H2,24,25,26)
InChIKeyHXBSWPOCIWLQCE-UHFFFAOYSA-N
MW430.60 g/mol
LogP1.00
Rot. Bonds8

About 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111021397) has the molecular formula C23H38N6O2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111021397
Molecular FormulaC23H38N6O2
Molecular Weight430.60 g/mol
Exact Mass430.31
IUPAC Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H38N6O2/c1-3-24-23(26-19-20(2)27-15-17-31-18-16-27)25-10-9-22(30)29-13-11-28(12-14-29)21-7-5-4-6-8-21/h4-8,20H,3,9-19H2,1-2H3,(H2,24,25,26)
InChIKeyHXBSWPOCIWLQCE-UHFFFAOYSA-N
XLogP1.00
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 51.00
H-Bond Donors ≤ 52
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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111021627
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365357
1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350551
1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473892
1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111021701
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366366
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111284517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111021397) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is HXBSWPOCIWLQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O2/c1-3-24-23(26-19-20(2)27-15-17-31-18-16-27)25-10-9-22(30)29-13-11-28(12-14-29)21-7-5-4-6-8-21/h4-8,20H,3,9-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 430.60 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111021397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).