2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol

C21H29N3O — CID 93240979

IUPAC2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCCn2ccnc2)C[C@H]2CC=CCC2)c1
InChIInChI=1S/C21H29N3O/c1-18-8-9-21(25)20(14-18)16-24(15-19-6-3-2-4-7-19)12-5-11-23-13-10-22-17-23/h2-3,8-10,13-14,17,19,25H,4-7,11-12,15-16H2,1H3/t19-/m0/s1
InChIKeyNTOKJWFWFNELKB-IBGZPJMESA-N
MW339.48 g/mol
LogP4.15
Rot. Bonds8

About 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol

2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol (PubChem CID 93240979) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
PubChem CID93240979
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCCn2ccnc2)C[C@H]2CC=CCC2)c1
InChIInChI=1S/C21H29N3O/c1-18-8-9-21(25)20(14-18)16-24(15-19-6-3-2-4-7-19)12-5-11-23-13-10-22-17-23/h2-3,8-10,13-14,17,19,25H,4-7,11-12,15-16H2,1H3/t19-/m0/s1
InChIKeyNTOKJWFWFNELKB-IBGZPJMESA-N
XLogP4.15
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 16677043
5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 93240983
1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea
CID 4569768
1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea
CID 3326310
2-[(cyclohex-3-en-1-ylmethylamino)methyl]-4-methylphenol
CID 63325012
1-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]imidazole
CID 2923427
3-imidazol-1-yl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 77094846
[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne
CID 142002586
5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 46962084
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]phenol
CID 71176034
3-imidazol-1-yl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 46986157
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol (CID 93240979) is 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol is Cc1ccc(O)c(CN(CCCn2ccnc2)C[C@H]2CC=CCC2)c1.
What is the InChIKey of 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
The InChIKey is NTOKJWFWFNELKB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O/c1-18-8-9-21(25)20(14-18)16-24(15-19-6-3-2-4-7-19)12-5-11-23-13-10-22-17-23/h2-3,8-10,13-14,17,19,25H,4-7,11-12,15-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol?
2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol has a molecular weight of 339.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 93240979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).