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

C27H38BrN3O2 — CID 89247092

IUPAC4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
SMILESC=C(CCC(=O)N(C)C/C(C)=C/C=C\C)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C27H38BrN3O2/c1-7-8-9-19(2)16-30(6)26(32)13-10-22(5)29-25-12-11-23(28)15-24(25)27(33)31-17-20(3)14-21(4)18-31/h7-9,11-12,15,20-21,29H,5,10,13-14,16-18H2,1-4,6H3/b8-7-,19-9+/t20-,21+
InChIKeyWTPAZCVSVSPUIB-MCFJMIFOSA-N
MW516.52 g/mol
LogP6.25
Rot. Bonds9

About 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

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 (PubChem CID 89247092) has the molecular formula C27H38BrN3O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
PubChem CID89247092
Molecular FormulaC27H38BrN3O2
Molecular Weight516.52 g/mol
Exact Mass515.21
IUPAC Name4-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-N-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pent-4-enamide
SMILESC=C(CCC(=O)N(C)C/C(C)=C/C=C\C)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C27H38BrN3O2/c1-7-8-9-19(2)16-30(6)26(32)13-10-22(5)29-25-12-11-23(28)15-24(25)27(33)31-17-20(3)14-21(4)18-31/h7-9,11-12,15,20-21,29H,5,10,13-14,16-18H2,1-4,6H3/b8-7-,19-9+/t20-,21+
InChIKeyWTPAZCVSVSPUIB-MCFJMIFOSA-N
XLogP6.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]-4-methoxyanilino]-N,N-dimethylpent-4-enamide
CID 89247082
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
N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
CID 143735234
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 69170809
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
1-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-3-[1-(1H-pyrrol-2-yl)ethyl]urea
CID 69231648
N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
CID 89247221
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 62074012
6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
CID 89246983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC(=O)N(C)C/C(C)=C/C=C\C)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 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?
The InChIKey is WTPAZCVSVSPUIB-MCFJMIFOSA-N. The full InChI is InChI=1S/C27H38BrN3O2/c1-7-8-9-19(2)16-30(6)26(32)13-10-22(5)29-25-12-11-23(28)15-24(25)27(33)31-17-20(3)14-21(4)18-31/h7-9,11-12,15,20-21,29H,5,10,13-14,16-18H2,1-4,6H3/b8-7-,19-9+/t20-,21+.
What are the key properties of 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?
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 has a molecular weight of 516.52 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89247092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).