4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide

C18H23N5O — CID 118122156

IUPAC4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CC(C)CC2c2nc(C)c(C)[nH]2)cc1
InChIInChI=1S/C18H23N5O/c1-10-8-15(17-21-11(2)12(3)22-17)23(9-10)18(24)14-6-4-13(5-7-14)16(19)20/h4-7,10,15H,8-9H2,1-3H3,(H3,19,20)(H,21,22)
InChIKeySPPVLLFRVDAHSE-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.53
Rot. Bonds3

About 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide

4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide (PubChem CID 118122156) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide
PubChem CID118122156
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N2CC(C)CC2c2nc(C)c(C)[nH]2)cc1
InChIInChI=1S/C18H23N5O/c1-10-8-15(17-21-11(2)12(3)22-17)23(9-10)18(24)14-6-4-13(5-7-14)16(19)20/h4-7,10,15H,8-9H2,1-3H3,(H3,19,20)(H,21,22)
InChIKeySPPVLLFRVDAHSE-UHFFFAOYSA-N
XLogP2.53
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
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

[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane
CID 162207671
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
CID 130194159
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate
CID 122453080
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
4-(3,5-dimethylcyclohexyl)oxybenzenecarboximidamide
CID 64737284
(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
CID 89103770
N-(4-carbamimidoylphenyl)-N,4-dimethylpiperidine-1-carboxamide
CID 79163158
4-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 43188175
4-[(3,5-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
CID 64736917
4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382282
2-[4-[4-(4-carbamimidoylphenyl)phenyl]-2,6-dimethylpiperazin-1-yl]acetic acid
CID 70061302
1-(1-carbamimidoylpyridin-1-ium-4-carbonyl)-4-methyl-N-phenylpyrrolidine-2-carboxamide
CID 140786944

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide (CID 118122156) is 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(=O)N2CC(C)CC2c2nc(C)c(C)[nH]2)cc1.
What is the InChIKey of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide?
The InChIKey is SPPVLLFRVDAHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-10-8-15(17-21-11(2)12(3)22-17)23(9-10)18(24)14-6-4-13(5-7-14)16(19)20/h4-7,10,15H,8-9H2,1-3H3,(H3,19,20)(H,21,22).
What are the key properties of 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide?
4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide has a molecular weight of 325.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 118122156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).