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

C25H32N6O — CID 111375229

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C25H32N6O/c1-26-25(28-16-21-6-8-22(9-7-21)18-31-11-10-27-20-31)29-17-23-4-2-3-5-24(23)19-30-12-14-32-15-13-30/h2-11,20H,12-19H2,1H3,(H2,26,28,29)
InChIKeyPWMMWJZPGKGTJO-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.63
Rot. Bonds8

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

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111375229) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111375229
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C25H32N6O/c1-26-25(28-16-21-6-8-22(9-7-21)18-31-11-10-27-20-31)29-17-23-4-2-3-5-24(23)19-30-12-14-32-15-13-30/h2-11,20H,12-19H2,1H3,(H2,26,28,29)
InChIKeyPWMMWJZPGKGTJO-UHFFFAOYSA-N
XLogP2.63
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374558
4-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374395
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
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-propylguanidine
CID 111227021
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855673

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111375229) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PWMMWJZPGKGTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-26-25(28-16-21-6-8-22(9-7-21)18-31-11-10-27-20-31)29-17-23-4-2-3-5-24(23)19-30-12-14-32-15-13-30/h2-11,20H,12-19H2,1H3,(H2,26,28,29).
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111375229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).