1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C21H33N5O — CID 111930820

IUPAC1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H33N5O/c1-4-22-21(23-14-18-13-17-7-5-6-8-19(17)25-18)24-15-20(16(2)3)26-9-11-27-12-10-26/h5-8,13,16,20,25H,4,9-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyYNAUCDOXGIMKPE-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.58
Rot. Bonds7

About 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111930820) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111930820
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1cc2ccccc2[nH]1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H33N5O/c1-4-22-21(23-14-18-13-17-7-5-6-8-19(17)25-18)24-15-20(16(2)3)26-9-11-27-12-10-26/h5-8,13,16,20,25H,4,9-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyYNAUCDOXGIMKPE-UHFFFAOYSA-N
XLogP2.58
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.58
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

2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111266157
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931874
1-ethyl-3-(1H-indol-2-ylmethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375049
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 109416878
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931647
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111931307
N-ethyl-N'-(1H-indol-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110955580
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111931478
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111930820) is 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN/C(=N\Cc1cc2ccccc2[nH]1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is YNAUCDOXGIMKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-4-22-21(23-14-18-13-17-7-5-6-8-19(17)25-18)24-15-20(16(2)3)26-9-11-27-12-10-26/h5-8,13,16,20,25H,4,9-12,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 371.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111930820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).