N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

C20H32IN5O2 — CID 111727786

IUPACN,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-21-20(25-9-8-18(15-25)24-10-12-27-13-11-24)22-14-16-4-6-17(7-5-16)19(26)23(2)3;/h4-7,18H,8-15H2,1-3H3,(H,21,22);1H
InChIKeyRPFRFHDERODADJ-UHFFFAOYSA-N
MW501.41 g/mol
LogP1.49
Rot. Bonds4

About N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111727786) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111727786
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC NameN,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-21-20(25-9-8-18(15-25)24-10-12-27-13-11-24)22-14-16-4-6-17(7-5-16)19(26)23(2)3;/h4-7,18H,8-15H2,1-3H3,(H,21,22);1H
InChIKeyRPFRFHDERODADJ-UHFFFAOYSA-N
XLogP1.49
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 51.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111726300
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727898
N-[[3-(dimethylamino)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727013
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726634
N,N-dimethyl-3-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111725756
N-[(3-fluorophenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727014
N'-methyl-3-morpholin-4-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111728275
N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728590
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410
N-[[3-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726377
N-[[3-(difluoromethoxy)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727496
N-[2-(4-fluorophenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726696

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111727786) is N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is RPFRFHDERODADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-21-20(25-9-8-18(15-25)24-10-12-27-13-11-24)22-14-16-4-6-17(7-5-16)19(26)23(2)3;/h4-7,18H,8-15H2,1-3H3,(H,21,22);1H.
What are the key properties of N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111727786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).