2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

C30H43BrN2O2 — CID 87651263

IUPAC2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\C(Cc2ccccc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N2O2.BrH/c1-8-12-21-18-32(28(31)23(21)15-20-13-10-9-11-14-20)19-26(33)22-16-24(29(2,3)4)27(34)25(17-22)30(5,6)7;/h9-11,13-14,16-17,21,23,31,34H,8,12,15,18-19H2,1-7H3;1H/b31-28+;
InChIKeyIWOYFXSAQUGFMQ-KAHIUYCRSA-N
MW543.59 g/mol
LogP7.32
Rot. Bonds7

About 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 87651263) has the molecular formula C30H43BrN2O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
PubChem CID87651263
Molecular FormulaC30H43BrN2O2
Molecular Weight543.59 g/mol
Exact Mass542.25
IUPAC Name2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\C(Cc2ccccc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N2O2.BrH/c1-8-12-21-18-32(28(31)23(21)15-20-13-10-9-11-14-20)19-26(33)22-16-24(29(2,3)4)27(34)25(17-22)30(5,6)7;/h9-11,13-14,16-17,21,23,31,34H,8,12,15,18-19H2,1-7H3;1H/b31-28+;
InChIKeyIWOYFXSAQUGFMQ-KAHIUYCRSA-N
XLogP7.32
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 76556802
[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide
CID 87651962
4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile
CID 76556797
2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87653090
4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide
CID 157210972
4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile
CID 90977963
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone
CID 76556804
2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87652114
(E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride
CID 87651625
2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486254
2-[(4R)-3-benzyl-4-propyl-2-(2,2,2-trifluoroethylimino)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 169423968
2-[3-benzyl-2-(2-methoxyethylimino)-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 76556821

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 87651263) is 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=C1\C(Cc2ccccc2)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The InChIKey is IWOYFXSAQUGFMQ-KAHIUYCRSA-N. The full InChI is InChI=1S/C30H42N2O2.BrH/c1-8-12-21-18-32(28(31)23(21)15-20-13-10-9-11-14-20)19-26(33)22-16-24(29(2,3)4)27(34)25(17-22)30(5,6)7;/h9-11,13-14,16-17,21,23,31,34H,8,12,15,18-19H2,1-7H3;1H/b31-28+;.
What are the key properties of 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 543.59 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 87651263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).