1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C22H28N6OS — CID 111284603

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H28N6OS/c1-23-22(25-15-18-5-2-3-6-19(18)28-9-8-24-17-28)26-16-20(21-7-4-14-30-21)27-10-12-29-13-11-27/h2-9,14,17,20H,10-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyKKYPIALYWVHKEX-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.67
Rot. Bonds7

About 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111284603) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111284603
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H28N6OS/c1-23-22(25-15-18-5-2-3-6-19(18)28-9-8-24-17-28)26-16-20(21-7-4-14-30-21)27-10-12-29-13-11-27/h2-9,14,17,20H,10-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyKKYPIALYWVHKEX-UHFFFAOYSA-N
XLogP2.67
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284571
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283927
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111304784
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322954
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111284579
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111283849
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322953
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011456
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284129
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111577401
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283795

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111284603) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1ccccc1-n1ccnc1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is KKYPIALYWVHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-23-22(25-15-18-5-2-3-6-19(18)28-9-8-24-17-28)26-16-20(21-7-4-14-30-21)27-10-12-29-13-11-27/h2-9,14,17,20H,10-13,15-16H2,1H3,(H2,23,25,26).
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 424.57 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111284603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).