1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C21H37N5O2 — CID 111652688

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H37N5O2/c1-22-21(23-9-11-25(2)10-4-14-27-3)24-17-19-5-7-20(8-6-19)18-26-12-15-28-16-13-26/h5-8H,4,9-18H2,1-3H3,(H2,22,23,24)
InChIKeyPWQLMIJDMDHVQY-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.15
Rot. Bonds11

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111652688) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111652688
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H37N5O2/c1-22-21(23-9-11-25(2)10-4-14-27-3)24-17-19-5-7-20(8-6-19)18-26-12-15-28-16-13-26/h5-8H,4,9-18H2,1-3H3,(H2,22,23,24)
InChIKeyPWQLMIJDMDHVQY-UHFFFAOYSA-N
XLogP1.15
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111651984
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111653413
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653539
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393458
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-(2-ethoxyethyl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111896616
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111653068
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111651872
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651963
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653480
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111236701

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111652688) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCN(C)CCCOC)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PWQLMIJDMDHVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-22-21(23-9-11-25(2)10-4-14-27-3)24-17-19-5-7-20(8-6-19)18-26-12-15-28-16-13-26/h5-8H,4,9-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 391.56 g/mol, XLogP of 1.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111652688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).