1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

C25H30N6 — CID 111974271

IUPAC1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C25H30N6/c1-3-27-25(28-11-10-22-16-29-24-14-19(2)4-9-23(22)24)30-15-20-5-7-21(8-6-20)17-31-13-12-26-18-31/h4-9,12-14,16,18,29H,3,10-11,15,17H2,1-2H3,(H2,27,28,30)
InChIKeyGJZQMGRROVWLCG-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.02
Rot. Bonds8

About 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine

1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111974271) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
PubChem CID111974271
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C25H30N6/c1-3-27-25(28-11-10-22-16-29-24-14-19(2)4-9-23(22)24)30-15-20-5-7-21(8-6-20)17-31-13-12-26-18-31/h4-9,12-14,16,18,29H,3,10-11,15,17H2,1-2H3,(H2,27,28,30)
InChIKeyGJZQMGRROVWLCG-UHFFFAOYSA-N
XLogP4.02
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111888813
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111973881
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111888787
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588768
N-[4-[[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111974104
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974254
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111354120
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973740
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014800
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111896453
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973756

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine (CID 111974271) is 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is GJZQMGRROVWLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-3-27-25(28-11-10-22-16-29-24-14-19(2)4-9-23(22)24)30-15-20-5-7-21(8-6-20)17-31-13-12-26-18-31/h4-9,12-14,16,18,29H,3,10-11,15,17H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine?
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 414.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111974271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).