1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine

C25H32N4O — CID 111559174

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C25H32N4O/c1-2-26-24(28-19-25(14-15-25)22-11-4-3-5-12-22)27-16-8-13-23(30)29-17-20-9-6-7-10-21(20)18-29/h3-7,9-12H,2,8,13-19H2,1H3,(H2,26,27,28)
InChIKeyBHAVCGOEYPTCAG-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.60
Rot. Bonds8

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111559174) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111559174
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C25H32N4O/c1-2-26-24(28-19-25(14-15-25)22-11-4-3-5-12-22)27-16-8-13-23(30)29-17-20-9-6-7-10-21(20)18-29/h3-7,9-12H,2,8,13-19H2,1H3,(H2,26,27,28)
InChIKeyBHAVCGOEYPTCAG-UHFFFAOYSA-N
XLogP3.60
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.60
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'}

Analyze 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111558834
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111558914
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856825
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111982753
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine (CID 111559174) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CC1)NCCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is BHAVCGOEYPTCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O/c1-2-26-24(28-19-25(14-15-25)22-11-4-3-5-12-22)27-16-8-13-23(30)29-17-20-9-6-7-10-21(20)18-29/h3-7,9-12H,2,8,13-19H2,1H3,(H2,26,27,28).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 404.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111559174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).