1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine

C23H30N4O — CID 111560368

IUPAC1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
SMILESC/N=C(/NCCCC(=O)N1CCc2ccccc21)NCC(C)c1ccccc1
InChIInChI=1S/C23H30N4O/c1-18(19-9-4-3-5-10-19)17-26-23(24-2)25-15-8-13-22(28)27-16-14-20-11-6-7-12-21(20)27/h3-7,9-12,18H,8,13-17H2,1-2H3,(H2,24,25,26)
InChIKeyKQTNMJSFQBOHKS-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.32
Rot. Bonds7

About 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine (PubChem CID 111560368) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
PubChem CID111560368
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine
SMILESC/N=C(/NCCCC(=O)N1CCc2ccccc21)NCC(C)c1ccccc1
InChIInChI=1S/C23H30N4O/c1-18(19-9-4-3-5-10-19)17-26-23(24-2)25-15-8-13-22(28)27-16-14-20-11-6-7-12-21(20)27/h3-7,9-12,18H,8,13-17H2,1-2H3,(H2,24,25,26)
InChIKeyKQTNMJSFQBOHKS-UHFFFAOYSA-N
XLogP3.32
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propan-2-ylguanidine
CID 111827403
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111560381
tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237
3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
CID 119784082
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829684
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378174
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410242
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine?
The IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine (CID 111560368) is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine?
The canonical SMILES for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine is C/N=C(/NCCCC(=O)N1CCc2ccccc21)NCC(C)c1ccccc1.
What is the InChIKey of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine?
The InChIKey is KQTNMJSFQBOHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-18(19-9-4-3-5-10-19)17-26-23(24-2)25-15-8-13-22(28)27-16-14-20-11-6-7-12-21(20)27/h3-7,9-12,18H,8,13-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine?
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine has a molecular weight of 378.52 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111560368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).