1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C21H44N6O — CID 111368509

IUPAC1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H44N6O/c1-6-22-21(23-13-19(4)16-26-9-7-25(5)8-10-26)24-14-20-17-27(11-12-28-20)15-18(2)3/h18-20H,6-17H2,1-5H3,(H2,22,23,24)
InChIKeyHQAJLWAPFUOOLW-UHFFFAOYSA-N
MW396.62 g/mol
LogP0.78
Rot. Bonds9

About 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111368509) has the molecular formula C21H44N6O and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111368509
Molecular FormulaC21H44N6O
Molecular Weight396.62 g/mol
Exact Mass396.36
IUPAC Name1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H44N6O/c1-6-22-21(23-13-19(4)16-26-9-7-25(5)8-10-26)24-14-20-17-27(11-12-28-20)15-18(2)3/h18-20H,6-17H2,1-5H3,(H2,22,23,24)
InChIKeyHQAJLWAPFUOOLW-UHFFFAOYSA-N
XLogP0.78
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 50.78
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-hydroxy-3-(2-methylpropoxy)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368677
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181186
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine
CID 111227827
N-tert-butyl-2-[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111368612
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369911
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111601875
1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111369618
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine
CID 110982307
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111715276
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111775850
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369150

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111368509) is 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is HQAJLWAPFUOOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N6O/c1-6-22-21(23-13-19(4)16-26-9-7-25(5)8-10-26)24-14-20-17-27(11-12-28-20)15-18(2)3/h18-20H,6-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 396.62 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111368509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).