N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C22H32N4O — CID 119144956

IUPACN'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)N1CCCC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C22H32N4O/c1-23-22(26-14-17-18(15-26)21-10-9-20(17)27-21)24-13-19(25-11-5-6-12-25)16-7-3-2-4-8-16/h2-4,7-8,17-21H,5-6,9-15H2,1H3,(H,23,24)
InChIKeyMZKZSMHCALCMJD-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.51
Rot. Bonds4

About N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144956) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144956
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC NameN'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)N1CCCC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C22H32N4O/c1-23-22(26-14-17-18(15-26)21-10-9-20(17)27-21)24-13-19(25-11-5-6-12-25)16-7-3-2-4-8-16/h2-4,7-8,17-21H,5-6,9-15H2,1H3,(H,23,24)
InChIKeyMZKZSMHCALCMJD-UHFFFAOYSA-N
XLogP2.51
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide 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

N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442178
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722762
N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144699
3-benzyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724655
N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443585
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723694
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111326136
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144087
N-[2-(azepan-1-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144084
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114411
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144024
ethyl 1-[N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111156197

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144956) is N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCC(c1ccccc1)N1CCCC1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is MZKZSMHCALCMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-23-22(26-14-17-18(15-26)21-10-9-20(17)27-21)24-13-19(25-11-5-6-12-25)16-7-3-2-4-8-16/h2-4,7-8,17-21H,5-6,9-15H2,1H3,(H,23,24).
What are the key properties of N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 368.53 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).