1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide

C17H22N4O — CID 125172091

IUPAC1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
SMILESCc1ccc(N2CC[C@@H](CNC(=O)c3cn(C)cn3)C2)cc1
InChIInChI=1S/C17H22N4O/c1-13-3-5-15(6-4-13)21-8-7-14(10-21)9-18-17(22)16-11-20(2)12-19-16/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyYKUFPVUVHXXLGH-AWEZNQCLSA-N
MW298.39 g/mol
LogP1.98
Rot. Bonds4

About 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide

1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide (PubChem CID 125172091) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
PubChem CID125172091
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
SMILESCc1ccc(N2CC[C@@H](CNC(=O)c3cn(C)cn3)C2)cc1
InChIInChI=1S/C17H22N4O/c1-13-3-5-15(6-4-13)21-8-7-14(10-21)9-18-17(22)16-11-20(2)12-19-16/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyYKUFPVUVHXXLGH-AWEZNQCLSA-N
XLogP1.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-1-methylimidazole-4-carboxamide
CID 130626722
1-(4-aminocyclohexyl)-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 98313560
1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
CID 110640390
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
2-methoxy-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110413741
N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 125175762
1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
CID 43071245
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 131926858
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
CID 35220191
6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylpyridazine-3-carboxamide
CID 43065015
1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 55678752
2,6-dimethyl-N-[[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 125161213

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide (CID 125172091) is 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide is Cc1ccc(N2CC[C@@H](CNC(=O)c3cn(C)cn3)C2)cc1.
What is the InChIKey of 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide?
The InChIKey is YKUFPVUVHXXLGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-3-5-15(6-4-13)21-8-7-14(10-21)9-18-17(22)16-11-20(2)12-19-16/h3-6,11-12,14H,7-10H2,1-2H3,(H,18,22)/t14-/m0/s1.
What are the key properties of 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide?
1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 125172091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).