N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide

C20H29N5 — CID 111740066

IUPACN',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CCC(C)(C)C1
InChIInChI=1S/C20H29N5/c1-16-22-9-11-24(16)14-18-7-5-6-17(12-18)13-23-19(21-4)25-10-8-20(2,3)15-25/h5-7,9,11-12H,8,10,13-15H2,1-4H3,(H,21,23)
InChIKeyOHNWWCUEYGPCQR-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.05
Rot. Bonds4

About N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide

N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111740066) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111740066
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC NameN',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CCC(C)(C)C1
InChIInChI=1S/C20H29N5/c1-16-22-9-11-24(16)14-18-7-5-6-17(12-18)13-23-19(21-4)25-10-8-20(2,3)15-25/h5-7,9,11-12H,8,10,13-15H2,1-4H3,(H,21,23)
InChIKeyOHNWWCUEYGPCQR-UHFFFAOYSA-N
XLogP3.05
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.05
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'}

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Related Compounds

N',2,2,3,3-pentamethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451948
ethyl 4-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163002
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111184626
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738084
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111218945
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441768
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739506
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109425628
N',3,3-trimethyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111738840
ethyl 1-[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993155
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-[(3-methoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738019

Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111740066) is N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCc1cccc(Cn2ccnc2C)c1)N1CCC(C)(C)C1.
What is the InChIKey of N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is OHNWWCUEYGPCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-16-22-9-11-24(16)14-18-7-5-6-17(12-18)13-23-19(21-4)25-10-8-20(2,3)15-25/h5-7,9,11-12H,8,10,13-15H2,1-4H3,(H,21,23).
What are the key properties of N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide?
N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 339.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111740066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).