5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

C23H31N5O — CID 93240983

IUPAC5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)C[C@H]3CC=CCC3)ccc21
InChIInChI=1S/C23H31N5O/c1-25-21-10-9-20(15-22(21)26(2)23(25)29)17-28(16-19-7-4-3-5-8-19)13-6-12-27-14-11-24-18-27/h3-4,9-11,14-15,18-19H,5-8,12-13,16-17H2,1-2H3/t19-/m0/s1
InChIKeyXSGQSVVNAKDIKY-IBGZPJMESA-N
MW393.54 g/mol
LogP3.32
Rot. Bonds8

About 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 93240983) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID93240983
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)C[C@H]3CC=CCC3)ccc21
InChIInChI=1S/C23H31N5O/c1-25-21-10-9-20(15-22(21)26(2)23(25)29)17-28(16-19-7-4-3-5-8-19)13-6-12-27-14-11-24-18-27/h3-4,9-11,14-15,18-19H,5-8,12-13,16-17H2,1-2H3/t19-/m0/s1
InChIKeyXSGQSVVNAKDIKY-IBGZPJMESA-N
XLogP3.32
TPSA47.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 46962084
2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
CID 93240979
N-(cyclohex-3-en-1-ylmethyl)-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 16677043
5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671027
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
[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne
CID 142002586
5-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 46953737
3-imidazol-1-yl-N-(naphthalen-1-ylmethyl)-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 22744894
3-imidazol-1-yl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 46986157
3-imidazol-1-yl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 77094846
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]phenol
CID 71176034

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 93240983) is 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(CN(CCCn3ccnc3)C[C@H]3CC=CCC3)ccc21.
What is the InChIKey of 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is XSGQSVVNAKDIKY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N5O/c1-25-21-10-9-20(15-22(21)26(2)23(25)29)17-28(16-19-7-4-3-5-8-19)13-6-12-27-14-11-24-18-27/h3-4,9-11,14-15,18-19H,5-8,12-13,16-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 393.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 93240983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).