(2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide

C23H35N5 — CID 138566017

IUPAC(2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1CC1=NC(c2ccc(CCCCCCCC)cc2)=NC1
InChIInChI=1S/C23H35N5/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)22-26-17-20(27-22)16-21-10-8-15-28(21)23(24)25/h11-14,21H,2-10,15-17H2,1H3,(H3,24,25)/t21-/m0/s1
InChIKeyVUSKRACPMDOKKR-NRFANRHFSA-N
MW381.57 g/mol
LogP4.54
Rot. Bonds10

About (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide

(2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 138566017) has the molecular formula C23H35N5 and a molecular weight of 381.57 g/mol. Its IUPAC name is (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID138566017
Molecular FormulaC23H35N5
Molecular Weight381.57 g/mol
Exact Mass381.29
IUPAC Name(2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1CC1=NC(c2ccc(CCCCCCCC)cc2)=NC1
InChIInChI=1S/C23H35N5/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)22-26-17-20(27-22)16-21-10-8-15-28(21)23(24)25/h11-14,21H,2-10,15-17H2,1H3,(H3,24,25)/t21-/m0/s1
InChIKeyVUSKRACPMDOKKR-NRFANRHFSA-N
XLogP4.54
TPSA77.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide
CID 123915367
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 78160926
1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
CID 75581341
(2S,3S)-3-hydroxy-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 118734397
(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118734407
3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012918
(2S)-2-(3-heptadecyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide
CID 129286703
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide
CID 133081504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide (CID 138566017) is (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1CC1=NC(c2ccc(CCCCCCCC)cc2)=NC1.
What is the InChIKey of (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is VUSKRACPMDOKKR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H35N5/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)22-26-17-20(27-22)16-21-10-8-15-28(21)23(24)25/h11-14,21H,2-10,15-17H2,1H3,(H3,24,25)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
(2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 381.57 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-octylphenyl)-4H-imidazol-5-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 138566017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).