1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine

C19H22N4 — CID 111136371

IUPAC1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C19H22N4/c1-20-19(21-12-11-15-7-3-2-4-8-15)22-14-17-13-16-9-5-6-10-18(16)23-17/h2-10,13,23H,11-12,14H2,1H3,(H2,20,21,22)
InChIKeyXJVHPBMDCCTVOU-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.08
Rot. Bonds5

About 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine

1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111136371) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111136371
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC Name1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C19H22N4/c1-20-19(21-12-11-15-7-3-2-4-8-15)22-14-17-13-16-9-5-6-10-18(16)23-17/h2-10,13,23H,11-12,14H2,1H3,(H2,20,21,22)
InChIKeyXJVHPBMDCCTVOU-UHFFFAOYSA-N
XLogP3.08
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(1H-indol-2-ylmethyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295472
1-(1H-indol-2-ylmethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613699
1-[2-(2-chlorophenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111882826
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192288
1-[2-(furan-2-yl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111356692
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111245890
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111719763
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
1-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421271

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine (CID 111136371) is 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is XJVHPBMDCCTVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-20-19(21-12-11-15-7-3-2-4-8-15)22-14-17-13-16-9-5-6-10-18(16)23-17/h2-10,13,23H,11-12,14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine?
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 306.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111136371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).