1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C24H35N5O — CID 111797127

IUPAC1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)cc1C)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C24H35N5O/c1-19-15-23(28(3)4)10-9-20(19)16-26-24(25-2)27-17-21-7-5-6-8-22(21)18-29-11-13-30-14-12-29/h5-10,15H,11-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyCZKOWEYVCLUMCR-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.76
Rot. Bonds7

About 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111797127) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111797127
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)cc1C)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C24H35N5O/c1-19-15-23(28(3)4)10-9-20(19)16-26-24(25-2)27-17-21-7-5-6-8-22(21)18-29-11-13-30-14-12-29/h5-10,15H,11-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyCZKOWEYVCLUMCR-UHFFFAOYSA-N
XLogP2.76
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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)-2-methylphenyl]methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797133
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797557
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790113
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109402949
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374717
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786313
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374653
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982336
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111831570

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111797127) is 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N(C)C)cc1C)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is CZKOWEYVCLUMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-19-15-23(28(3)4)10-9-20(19)16-26-24(25-2)27-17-21-7-5-6-8-22(21)18-29-11-13-30-14-12-29/h5-10,15H,11-14,16-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 409.58 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111797127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).