1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C23H41N5O2 — CID 111368589

IUPAC1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCCCN(C)C)cc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C23H41N5O2/c1-19(2)17-28-12-14-30-22(18-28)16-26-23(24-3)25-15-20-7-9-21(10-8-20)29-13-6-11-27(4)5/h7-10,19,22H,6,11-18H2,1-5H3,(H2,24,25,26)
InChIKeyTVIIIQLGAMYRDD-UHFFFAOYSA-N
MW419.61 g/mol
LogP2.04
Rot. Bonds11

About 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111368589) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111368589
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCCCN(C)C)cc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C23H41N5O2/c1-19(2)17-28-12-14-30-22(18-28)16-26-23(24-3)25-15-20-7-9-21(10-8-20)29-13-6-11-27(4)5/h7-10,19,22H,6,11-18H2,1-5H3,(H2,24,25,26)
InChIKeyTVIIIQLGAMYRDD-UHFFFAOYSA-N
XLogP2.04
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.04
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369271
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368386
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111368935
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369656
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368705
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369908
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369399
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369567

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111368589) is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(\NCc1ccc(OCCCN(C)C)cc1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is TVIIIQLGAMYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-19(2)17-28-12-14-30-22(18-28)16-26-23(24-3)25-15-20-7-9-21(10-8-20)29-13-6-11-27(4)5/h7-10,19,22H,6,11-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 419.61 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111368589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).