N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C23H33IN6O — CID 111740867

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H32N6O.HI/c1-3-24-23(29-12-10-20(17-29)21-14-26-27(2)16-21)25-13-18-6-8-19(9-7-18)15-28-11-4-5-22(28)30;/h6-9,14,16,20H,3-5,10-13,15,17H2,1-2H3,(H,24,25);1H
InChIKeyMDJUYPXJOWCSJQ-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.12
Rot. Bonds6

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111740867) has the molecular formula C23H33IN6O and a molecular weight of 536.46 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111740867
Molecular FormulaC23H33IN6O
Molecular Weight536.46 g/mol
Exact Mass536.18
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C23H32N6O.HI/c1-3-24-23(29-12-10-20(17-29)21-14-26-27(2)16-21)25-13-18-6-8-19(9-7-18)15-28-11-4-5-22(28)30;/h6-9,14,16,20H,3-5,10-13,15,17H2,1-2H3,(H,24,25);1H
InChIKeyMDJUYPXJOWCSJQ-UHFFFAOYSA-N
XLogP3.12
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.12
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

N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N-ethyl-3-methyl-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111143823
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111742161
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743500
N-[4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111741187
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide
CID 111742543
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741319
N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723344
N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741710
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111740867) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MDJUYPXJOWCSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.HI/c1-3-24-23(29-12-10-20(17-29)21-14-26-27(2)16-21)25-13-18-6-8-19(9-7-18)15-28-11-4-5-22(28)30;/h6-9,14,16,20H,3-5,10-13,15,17H2,1-2H3,(H,24,25);1H.
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111740867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).