[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate

C33H45N2O4+ — CID 142391588

IUPAC[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate
SMILESC#CCCCOc1cc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc(C)c1OC(C)=O
InChIInChI=1S/C33H44N2O4/c1-7-9-13-20-38-30-22-28(21-26(5)32(30)39-27(6)36)23-35(18-10-8-2)19-12-11-17-29(35)33(37)34-31-24(3)15-14-16-25(31)4/h1,14-16,21-22,29H,8-13,17-20,23H2,2-6H3/p+1
InChIKeyBPBVJEJDUKUFNZ-UHFFFAOYSA-O
MW533.73 g/mol
LogP6.64
Rot. Bonds12

About [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate

[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate (PubChem CID 142391588) has the molecular formula C33H45N2O4+ and a molecular weight of 533.73 g/mol. Its IUPAC name is [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate
PubChem CID142391588
Molecular FormulaC33H45N2O4+
Molecular Weight533.73 g/mol
Exact Mass533.34
IUPAC Name[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate
SMILESC#CCCCOc1cc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc(C)c1OC(C)=O
InChIInChI=1S/C33H44N2O4/c1-7-9-13-20-38-30-22-28(21-26(5)32(30)39-27(6)36)23-35(18-10-8-2)19-12-11-17-29(35)33(37)34-31-24(3)15-14-16-25(31)4/h1,14-16,21-22,29H,8-13,17-20,23H2,2-6H3/p+1
InChIKeyBPBVJEJDUKUFNZ-UHFFFAOYSA-O
XLogP6.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(2E)-3-[2-[2-[3-[2-[2-[[(2E)-3-[2-acetyloxy-5-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenoxy]-2-hydrazinylidenepropylidene]amino]ethoxy]ethoxy]-2,2-dimethylpropoxy]ethoxy]ethylimino]-2-hydrazinylidenepropoxy]-4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] acetate
CID 153491191
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate
CID 142391564
[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]methyl butanoate
CID 156733770
2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate
CID 161119451
methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
CID 171053660
N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate
CID 159627489
1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide
CID 24848321
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CID 77242336
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;methanol
CID 66709536
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidin-1-ium-2-carboxamide;chloride;hydrate
CID 53262281

Frequently Asked Questions

What is the IUPAC name of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
The IUPAC name of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate (CID 142391588) is [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate.
What is the SMILES notation for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
The canonical SMILES for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate is C#CCCCOc1cc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc(C)c1OC(C)=O.
What is the InChIKey of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
The InChIKey is BPBVJEJDUKUFNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44N2O4/c1-7-9-13-20-38-30-22-28(21-26(5)32(30)39-27(6)36)23-35(18-10-8-2)19-12-11-17-29(35)33(37)34-31-24(3)15-14-16-25(31)4/h1,14-16,21-22,29H,8-13,17-20,23H2,2-6H3/p+1.
What are the key properties of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate?
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate has a molecular weight of 533.73 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate is sourced from PubChem (CID 142391588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).