3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine

C21H26N4O — CID 111286971

IUPAC3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)N(C)Cc1ccccc1C
InChIInChI=1S/C21H26N4O/c1-16-8-4-5-10-18(16)15-24(3)21(22-2)23-14-20(26)25-13-12-17-9-6-7-11-19(17)25/h4-11H,12-15H2,1-3H3,(H,22,23)
InChIKeyLCXRGHBFIQOSAX-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.59
Rot. Bonds4

About 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine

3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine (PubChem CID 111286971) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
PubChem CID111286971
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)N(C)Cc1ccccc1C
InChIInChI=1S/C21H26N4O/c1-16-8-4-5-10-18(16)15-24(3)21(22-2)23-14-20(26)25-13-12-17-9-6-7-11-19(17)25/h4-11H,12-15H2,1-3H3,(H,22,23)
InChIKeyLCXRGHBFIQOSAX-UHFFFAOYSA-N
XLogP2.59
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111287561
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421072
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
3-(2,3-dihydroindol-1-yl)-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108945426
1-(2,3-dihydroindol-1-yl)-2-(2-ethyl-6-methylanilino)ethanone
CID 54819245
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]propanamide
CID 47413298
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111287453
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002184
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-(2-methylphenyl)-4-oxobutanamide
CID 110606137
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286644
2-(2,3-dihydroindol-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 112810869
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941750

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine (CID 111286971) is 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine is C/N=C(/NCC(=O)N1CCc2ccccc21)N(C)Cc1ccccc1C.
What is the InChIKey of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine?
The InChIKey is LCXRGHBFIQOSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-8-4-5-10-18(16)15-24(3)21(22-2)23-14-20(26)25-13-12-17-9-6-7-11-19(17)25/h4-11H,12-15H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine?
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111286971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).