butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate

C22H34N2O3 — CID 14547333

IUPACbutyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
SMILESCCCCOC(=O)Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1
InChIInChI=1S/C22H34N2O3/c1-2-3-12-27-21(25)15-18-13-19(16-23-8-4-5-9-23)22(26)20(14-18)17-24-10-6-7-11-24/h13-14,26H,2-12,15-17H2,1H3
InChIKeyVACNCQAVMQELEA-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.47
Rot. Bonds9

About butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate

butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate (PubChem CID 14547333) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
PubChem CID14547333
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Namebutyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate
SMILESCCCCOC(=O)Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1
InChIInChI=1S/C22H34N2O3/c1-2-3-12-27-21(25)15-18-13-19(16-23-8-4-5-9-23)22(26)20(14-18)17-24-10-6-7-11-24/h13-14,26H,2-12,15-17H2,1H3
InChIKeyVACNCQAVMQELEA-UHFFFAOYSA-N
XLogP3.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 155147414
butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
CID 19980675
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
2,6-bis(2,2-dimethylpropyl)-4-(piperidin-1-ylmethyl)phenol
CID 21092695
4-butoxy-3-(piperidin-1-ylmethyl)aniline
CID 154231160
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323119
butyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323121

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
The IUPAC name of butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate (CID 14547333) is butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate.
What is the SMILES notation for butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
The canonical SMILES for butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate is CCCCOC(=O)Cc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1.
What is the InChIKey of butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
The InChIKey is VACNCQAVMQELEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-2-3-12-27-21(25)15-18-13-19(16-23-8-4-5-9-23)22(26)20(14-18)17-24-10-6-7-11-24/h13-14,26H,2-12,15-17H2,1H3.
What are the key properties of butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate?
butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate has a molecular weight of 374.53 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]acetate is sourced from PubChem (CID 14547333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).