1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

C21H45N5O — CID 111936251

IUPAC1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N/C)NCCCCN(CC)CC)N1CCOCC1
InChIInChI=1S/C21H45N5O/c1-6-19(7-2)20(26-14-16-27-17-15-26)18-24-21(22-5)23-12-10-11-13-25(8-3)9-4/h19-20H,6-18H2,1-5H3,(H2,22,23,24)
InChIKeyZZKZYDVVSQSYDP-UHFFFAOYSA-N
MW383.63 g/mol
LogP2.41
Rot. Bonds13

About 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (PubChem CID 111936251) has the molecular formula C21H45N5O and a molecular weight of 383.63 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
PubChem CID111936251
Molecular FormulaC21H45N5O
Molecular Weight383.63 g/mol
Exact Mass383.36
IUPAC Name1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N/C)NCCCCN(CC)CC)N1CCOCC1
InChIInChI=1S/C21H45N5O/c1-6-19(7-2)20(26-14-16-27-17-15-26)18-24-21(22-5)23-12-10-11-13-25(8-3)9-4/h19-20H,6-18H2,1-5H3,(H2,22,23,24)
InChIKeyZZKZYDVVSQSYDP-UHFFFAOYSA-N
XLogP2.41
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111936273
1-[4-(diethylamino)butyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178109
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111936630
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936253
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111936904
1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890669
1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111936731
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 109396385

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (CID 111936251) is 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is CCC(CC)C(CN/C(=N/C)NCCCCN(CC)CC)N1CCOCC1.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The InChIKey is ZZKZYDVVSQSYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N5O/c1-6-19(7-2)20(26-14-16-27-17-15-26)18-24-21(22-5)23-12-10-11-13-25(8-3)9-4/h19-20H,6-18H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine has a molecular weight of 383.63 g/mol, XLogP of 2.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is sourced from PubChem (CID 111936251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).