1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C23H41N5O — CID 111930407

IUPAC1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN(CC)Cc1ccc(CN/C(=N/C)NCC(C(C)C)N2CCOCC2)cc1
InChIInChI=1S/C23H41N5O/c1-6-27(7-2)18-21-10-8-20(9-11-21)16-25-23(24-5)26-17-22(19(3)4)28-12-14-29-15-13-28/h8-11,19,22H,6-7,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyITKUCZGYVHYPAC-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.55
Rot. Bonds10

About 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111930407) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111930407
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN(CC)Cc1ccc(CN/C(=N/C)NCC(C(C)C)N2CCOCC2)cc1
InChIInChI=1S/C23H41N5O/c1-6-27(7-2)18-21-10-8-20(9-11-21)16-25-23(24-5)26-17-22(19(3)4)28-12-14-29-15-13-28/h8-11,19,22H,6-7,12-18H2,1-5H3,(H2,24,25,26)
InChIKeyITKUCZGYVHYPAC-UHFFFAOYSA-N
XLogP2.55
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930149
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930943
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111930951
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111845489
1-[(3-bromophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111883446
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931760
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111930158
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931007
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111930407) is 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN(CC)Cc1ccc(CN/C(=N/C)NCC(C(C)C)N2CCOCC2)cc1.
What is the InChIKey of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is ITKUCZGYVHYPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-6-27(7-2)18-21-10-8-20(9-11-21)16-25-23(24-5)26-17-22(19(3)4)28-12-14-29-15-13-28/h8-11,19,22H,6-7,12-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111930407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).