[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium

C31H45N4O2+ — CID 144954390

IUPAC[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium
SMILESCCCCC/[N+](C)=C(\O)C1CC=C(c2ccc(OCC3CCN(c4ncc(CC)cn4)CC3)cc2)CC1
InChIInChI=1S/C31H44N4O2/c1-4-6-7-18-34(3)30(36)28-10-8-26(9-11-28)27-12-14-29(15-13-27)37-23-25-16-19-35(20-17-25)31-32-21-24(5-2)22-33-31/h8,12-15,21-22,25,28H,4-7,9-11,16-20,23H2,1-3H3/p+1
InChIKeyAXBFHSCKEVLRKA-UHFFFAOYSA-O
MW505.73 g/mol
LogP6.31
Rot. Bonds11

About [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium

[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium (PubChem CID 144954390) has the molecular formula C31H45N4O2+ and a molecular weight of 505.73 g/mol. Its IUPAC name is [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium.

Molecular Properties

Compound Name[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium
PubChem CID144954390
Molecular FormulaC31H45N4O2+
Molecular Weight505.73 g/mol
Exact Mass505.35
IUPAC Name[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium
SMILESCCCCC/[N+](C)=C(\O)C1CC=C(c2ccc(OCC3CCN(c4ncc(CC)cn4)CC3)cc2)CC1
InChIInChI=1S/C31H44N4O2/c1-4-6-7-18-34(3)30(36)28-10-8-26(9-11-28)27-12-14-29(15-13-27)37-23-25-16-19-35(20-17-25)31-32-21-24(5-2)22-33-31/h8,12-15,21-22,25,28H,4-7,9-11,16-20,23H2,1-3H3/p+1
InChIKeyAXBFHSCKEVLRKA-UHFFFAOYSA-O
XLogP6.31
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-methoxy-N-methylcyclohex-3-ene-1-carboxamide
CID 123194469
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperazin-1-ylmethanone
CID 129104890
[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-piperidin-1-ium-1-ylmethanone
CID 144954288
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]pyrrolidin-3-one
CID 126640295
N-ethyl-4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
CID 123161475
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
CID 135370437
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 129104848
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217
(3-hydroxyazetidin-1-yl)-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 123328287
3-[methyl-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]amino]propylcarbamic acid
CID 146418194
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 123629947
1-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
CID 123936551

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium?
The IUPAC name of [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium (CID 144954390) is [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium.
What is the SMILES notation for [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium?
The canonical SMILES for [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium is CCCCC/[N+](C)=C(\O)C1CC=C(c2ccc(OCC3CCN(c4ncc(CC)cn4)CC3)cc2)CC1.
What is the InChIKey of [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium?
The InChIKey is AXBFHSCKEVLRKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H44N4O2/c1-4-6-7-18-34(3)30(36)28-10-8-26(9-11-28)27-12-14-29(15-13-27)37-23-25-16-19-35(20-17-25)31-32-21-24(5-2)22-33-31/h8,12-15,21-22,25,28H,4-7,9-11,16-20,23H2,1-3H3/p+1.
What are the key properties of [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium?
[[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium has a molecular weight of 505.73 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]-hydroxymethylidene]-methyl-pentylazanium is sourced from PubChem (CID 144954390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).