N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C19H30IN5O — CID 111739401

IUPACN',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H29N5O.HI/c1-19(2)8-10-24(14-19)18(20-3)22-12-15-4-6-16(7-5-15)23-11-9-21-17(25)13-23;/h4-7H,8-14H2,1-3H3,(H,20,22)(H,21,25);1H
InChIKeyILJWZPLLVMKTPS-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.05
Rot. Bonds3

About N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739401) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739401
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC NameN',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C19H29N5O.HI/c1-19(2)8-10-24(14-19)18(20-3)22-12-15-4-6-16(7-5-15)23-11-9-21-17(25)13-23;/h4-7H,8-14H2,1-3H3,(H,20,22)(H,21,25);1H
InChIKeyILJWZPLLVMKTPS-UHFFFAOYSA-N
XLogP2.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
4-(furan-2-carbonyl)-N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111167040
N',3,3-trimethyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739118
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723687
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N',3,3-trimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738045
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738770
N-[(4-cyanophenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740325
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111739633

Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111739401) is N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCNC(=O)C2)cc1)N1CCC(C)(C)C1.I.
What is the InChIKey of N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ILJWZPLLVMKTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-19(2)8-10-24(14-19)18(20-3)22-12-15-4-6-16(7-5-15)23-11-9-21-17(25)13-23;/h4-7H,8-14H2,1-3H3,(H,20,22)(H,21,25);1H.
What are the key properties of N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).