1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

C24H29N5O2 — CID 111394561

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C24H29N5O2/c1-25-24(26-12-15-29-22(30)20-6-2-3-7-21(20)23(29)31)27-16-18-8-10-19(11-9-18)17-28-13-4-5-14-28/h2-3,6-11H,4-5,12-17H2,1H3,(H2,25,26,27)
InChIKeyYVDNFDJOCAUDCX-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.24
Rot. Bonds7

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394561) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394561
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C24H29N5O2/c1-25-24(26-12-15-29-22(30)20-6-2-3-7-21(20)23(29)31)27-16-18-8-10-19(11-9-18)17-28-13-4-5-14-28/h2-3,6-11H,4-5,12-17H2,1H3,(H2,25,26,27)
InChIKeyYVDNFDJOCAUDCX-UHFFFAOYSA-N
XLogP2.24
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.24
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411199
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111786901
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
2-methyl-1-(3-methylsulfanylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111786877
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851088
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267509
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411538
2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111393925
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111394561) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is YVDNFDJOCAUDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-25-24(26-12-15-29-22(30)20-6-2-3-7-21(20)23(29)31)27-16-18-8-10-19(11-9-18)17-28-13-4-5-14-28/h2-3,6-11H,4-5,12-17H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 419.53 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).