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

C30H41N2O3+ — CID 142391564

IUPAC[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate
SMILESC=CCCC(=O)Oc1ccc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C30H40N2O3/c1-5-7-15-28(33)35-26-18-16-25(17-19-26)22-32(20-8-6-2)21-10-9-14-27(32)30(34)31-29-23(3)12-11-13-24(29)4/h5,11-13,16-19,27H,1,6-10,14-15,20-22H2,2-4H3/p+1
InChIKeyWXVYYPNNOUKBNP-UHFFFAOYSA-O
MW477.67 g/mol
LogP6.48
Rot. Bonds11

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

[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate (PubChem CID 142391564) has the molecular formula C30H41N2O3+ and a molecular weight of 477.67 g/mol. Its IUPAC name is [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate.

Molecular Properties

Compound Name[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate
PubChem CID142391564
Molecular FormulaC30H41N2O3+
Molecular Weight477.67 g/mol
Exact Mass477.31
IUPAC Name[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate
SMILESC=CCCC(=O)Oc1ccc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C30H40N2O3/c1-5-7-15-28(33)35-26-18-16-25(17-19-26)22-32(20-8-6-2)21-10-9-14-27(32)30(34)31-29-23(3)12-11-13-24(29)4/h5,11-13,16-19,27H,1,6-10,14-15,20-22H2,2-4H3/p+1
InChIKeyWXVYYPNNOUKBNP-UHFFFAOYSA-O
XLogP6.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]-2-methyl-6-pent-4-ynoxyphenyl] acetate
CID 142391588
[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
methyl 2-[(1S,2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-methylpiperidin-1-ium-1-yl]acetate
CID 171053660
2-[(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidin-1-ium-1-yl]ethyl [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] carbonate
CID 161119451
1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide
CID 24848321
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide chloride
CID 154730536
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(1R)-2-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide;dodecanoic acid
CID 159336063
1-butyl-N-(2,6-dimethylphenyl)piperidin-1-ium-2-carboxamide;dodecanoate
CID 121483382
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide;phosphoric acid
CID 66615074

Frequently Asked Questions

What is the IUPAC name of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate?
The IUPAC name of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate (CID 142391564) is [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate.
What is the SMILES notation for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate?
The canonical SMILES for [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate is C=CCCC(=O)Oc1ccc(C[N+]2(CCCC)CCCCC2C(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate?
The InChIKey is WXVYYPNNOUKBNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40N2O3/c1-5-7-15-28(33)35-26-18-16-25(17-19-26)22-32(20-8-6-2)21-10-9-14-27(32)30(34)31-29-23(3)12-11-13-24(29)4/h5,11-13,16-19,27H,1,6-10,14-15,20-22H2,2-4H3/p+1.
What are the key properties of [4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate?
[4-[[1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidin-1-ium-1-yl]methyl]phenyl] pent-4-enoate has a molecular weight of 477.67 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 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]phenyl] pent-4-enoate is sourced from PubChem (CID 142391564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).