1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C20H24N4O3 — CID 111097809

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C20H24N4O3/c1-26-17-8-7-14(11-18(17)27-2)12-22-20(21)23-13-19(25)24-10-9-15-5-3-4-6-16(15)24/h3-8,11H,9-10,12-13H2,1-2H3,(H3,21,22,23)
InChIKeyHONKENXXBOMFRL-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.70
Rot. Bonds6

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111097809) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111097809
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C20H24N4O3/c1-26-17-8-7-14(11-18(17)27-2)12-22-20(21)23-13-19(25)24-10-9-15-5-3-4-6-16(15)24/h3-8,11H,9-10,12-13H2,1-2H3,(H3,21,22,23)
InChIKeyHONKENXXBOMFRL-UHFFFAOYSA-N
XLogP1.70
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydroindol-1-yl)-2-[(3,4-dimethoxyphenyl)methylamino]ethanone
CID 109003066
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984294
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111810790
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632
2-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506307
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51160588
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589110
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376490
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983454
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 110370754

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111097809) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCC(=O)N2CCc3ccccc32)cc1OC.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is HONKENXXBOMFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-26-17-8-7-14(11-18(17)27-2)12-22-20(21)23-13-19(25)24-10-9-15-5-3-4-6-16(15)24/h3-8,11H,9-10,12-13H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 368.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111097809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).