1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

C22H24N4O2 — CID 111856328

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H24N4O2/c1-23-21(25-15-22(11-12-22)16-7-3-2-4-8-16)24-13-14-26-19(27)17-9-5-6-10-18(17)20(26)28/h2-10H,11-15H2,1H3,(H2,23,24,25)
InChIKeyMXEPTHPYTWRJHX-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.18
Rot. Bonds6

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111856328) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111856328
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCC1(c2ccccc2)CC1
InChIInChI=1S/C22H24N4O2/c1-23-21(25-15-22(11-12-22)16-7-3-2-4-8-16)24-13-14-26-19(27)17-9-5-6-10-18(17)20(26)28/h2-10H,11-15H2,1H3,(H2,23,24,25)
InChIKeyMXEPTHPYTWRJHX-UHFFFAOYSA-N
XLogP2.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470244
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856153
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111856740
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
2-(1,3-dioxoisoindol-2-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 41288066
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362951

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111856328) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is C/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is MXEPTHPYTWRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-23-21(25-15-22(11-12-22)16-7-3-2-4-8-16)24-13-14-26-19(27)17-9-5-6-10-18(17)20(26)28/h2-10H,11-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 376.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111856328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).