1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

C21H30N4O2 — CID 111829628

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCCCCN1C(=O)c2ccccc2C1=O)NC1CCC(C)CC1
InChIInChI=1S/C21H30N4O2/c1-15-9-11-16(12-10-15)24-21(22-2)23-13-5-6-14-25-19(26)17-7-3-4-8-18(17)20(25)27/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyBSMFCBOCXSIPST-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.81
Rot. Bonds6

About 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111829628) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111829628
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCCCCN1C(=O)c2ccccc2C1=O)NC1CCC(C)CC1
InChIInChI=1S/C21H30N4O2/c1-15-9-11-16(12-10-15)24-21(22-2)23-13-5-6-14-25-19(26)17-7-3-4-8-18(17)20(25)27/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyBSMFCBOCXSIPST-UHFFFAOYSA-N
XLogP2.81
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine
CID 110956996
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111827954
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111829687
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473213
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111831518
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979415
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915311
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111829684
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111828408
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144978

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (CID 111829628) is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is C/N=C(\NCCCCN1C(=O)c2ccccc2C1=O)NC1CCC(C)CC1.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is BSMFCBOCXSIPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15-9-11-16(12-10-15)24-21(22-2)23-13-5-6-14-25-19(26)17-7-3-4-8-18(17)20(25)27/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111829628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).