N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C22H37N5O — CID 111726377

IUPACN-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN(CC)Cc1cccc(CN/C(=N\C)N2CCC(N3CCOCC3)C2)c1
InChIInChI=1S/C22H37N5O/c1-4-25(5-2)17-20-8-6-7-19(15-20)16-24-22(23-3)27-10-9-21(18-27)26-11-13-28-14-12-26/h6-8,15,21H,4-5,9-14,16-18H2,1-3H3,(H,23,24)
InChIKeySBHRCXQRJOIFLU-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.01
Rot. Bonds7

About N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111726377) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111726377
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN(CC)Cc1cccc(CN/C(=N\C)N2CCC(N3CCOCC3)C2)c1
InChIInChI=1S/C22H37N5O/c1-4-25(5-2)17-20-8-6-7-19(15-20)16-24-22(23-3)27-10-9-21(18-27)26-11-13-28-14-12-26/h6-8,15,21H,4-5,9-14,16-18H2,1-3H3,(H,23,24)
InChIKeySBHRCXQRJOIFLU-UHFFFAOYSA-N
XLogP2.01
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726636
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727013
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
N-[(3-cyanophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727573
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727496
N'-methyl-3-morpholin-4-yl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 119142763
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726634
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727280
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727898
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727932
N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111727786
N'-methyl-N-[2-(3-methylphenyl)ethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726240

Frequently Asked Questions

What is the IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111726377) is N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN(CC)Cc1cccc(CN/C(=N\C)N2CCC(N3CCOCC3)C2)c1.
What is the InChIKey of N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is SBHRCXQRJOIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-4-25(5-2)17-20-8-6-7-19(15-20)16-24-22(23-3)27-10-9-21(18-27)26-11-13-28-14-12-26/h6-8,15,21H,4-5,9-14,16-18H2,1-3H3,(H,23,24).
What are the key properties of N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 387.57 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111726377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).