N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide

C28H42BrN3O2 — CID 143735234

IUPACN-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
SMILESC=CC(C)CN(CC(C)C)C(=O)CCC(=O)Nc1ccc(Br)cc1C(=C)N1CC(C)CC(C)C1
InChIInChI=1S/C28H42BrN3O2/c1-8-20(4)16-32(15-19(2)3)28(34)12-11-27(33)30-26-10-9-24(29)14-25(26)23(7)31-17-21(5)13-22(6)18-31/h8-10,14,19-22H,1,7,11-13,15-18H2,2-6H3,(H,30,33)
InChIKeyWHBZUQVFJINSBX-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.42
Rot. Bonds11

About N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide

N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide (PubChem CID 143735234) has the molecular formula C28H42BrN3O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide.

Molecular Properties

Compound NameN-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
PubChem CID143735234
Molecular FormulaC28H42BrN3O2
Molecular Weight532.57 g/mol
Exact Mass531.25
IUPAC NameN-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
SMILESC=CC(C)CN(CC(C)C)C(=O)CCC(=O)Nc1ccc(Br)cc1C(=C)N1CC(C)CC(C)C1
InChIInChI=1S/C28H42BrN3O2/c1-8-20(4)16-32(15-19(2)3)28(34)12-11-27(33)30-26-10-9-24(29)14-25(26)23(7)31-17-21(5)13-22(6)18-31/h8-10,14,19-22H,1,7,11-13,15-18H2,2-6H3,(H,30,33)
InChIKeyWHBZUQVFJINSBX-UHFFFAOYSA-N
XLogP6.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-oxobutanamide
CID 143735227
3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea
CID 143735211
N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
CID 89247221
4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
CID 89247092
4-[2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]-4-methoxyanilino]-N,N-dimethylpent-4-enamide
CID 89247082
6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
CID 89246983
2-acetamido-N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]butanamide
CID 69231662
N-[2-[4-bromo-2-[(5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]prop-2-enyl]pyridine-3-carboxamide
CID 143735206
4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
CID 89246976
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 69170809
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
2-[acetyl(2-methylpropyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113158975

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide?
The IUPAC name of N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide (CID 143735234) is N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide.
What is the SMILES notation for N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide?
The canonical SMILES for N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide is C=CC(C)CN(CC(C)C)C(=O)CCC(=O)Nc1ccc(Br)cc1C(=C)N1CC(C)CC(C)C1.
What is the InChIKey of N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide?
The InChIKey is WHBZUQVFJINSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BrN3O2/c1-8-20(4)16-32(15-19(2)3)28(34)12-11-27(33)30-26-10-9-24(29)14-25(26)23(7)31-17-21(5)13-22(6)18-31/h8-10,14,19-22H,1,7,11-13,15-18H2,2-6H3,(H,30,33).
What are the key properties of N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide?
N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide has a molecular weight of 532.57 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide is sourced from PubChem (CID 143735234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).